3468
  Mrv0541 02231214392D          

 28 30  0  0  0  0            999 V2000
    8.0804    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DRUGBANK_ID>
DB00406

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gentian Violet

> <SYNONYMS>
Crystal Violet

> <BRANDS>
Adergon; Aizen Crystal Violet; Aizen Crystal Violet Extra Pure; Aniline Violet; Aniline Violet pyoktanine; Atmonil; Avermin; Axuris; Badil; Basic Violet 3; Basic Violet BN; Basic Violet-3; Bismuth Violet; Brilliant Violet 5B; C.I. Basic Violet 3; Calcozine Violet 6BN; Calcozine Violet C; Crystal Violet 10B; Crystal Violet 5BO; Crystal Violet 6B; Crystal Violet 6BO; Crystal Violet AO; Crystal Violet AON; Crystal Violet base; Crystal Violet BP; Crystal Violet BPC; Crystal Violet chloride; Crystal Violet chloride salt; Crystal Violet Extra Pure; Crystal Violet Extra Pure APN; Crystal Violet Extra Pure APNX; Crystal Violet FN; crystal violet for microscopy; Crystal Violet HL2; Crystal Violet O; Crystal Violet Pure DSC; Crystal Violet Pure DSC Brilliant; Crystal Violet SS; Crystal Violet Technical; Crystal Violet USP; Genapax; Gentersal; gentian violet gr; Gentiaverm; Genticid; Gentioletten; gention violet alchoholic staining solution; GV-Eleven; Gvs; Hecto Violet R; Hectograph Violet SR; Hexamethyl Violet; Hexamethylpararosaniline chloride; Hidaco Brilliant Crystal Violet; Hidaco crystal Violet; Meroxyl-Wander; Meroxylan-Wander; Methyl Violet 10B; Methyl Violet 10BD; Methyl Violet 10BK; Methyl Violet 10BN; Methyl Violet 10BNS; Methyl Violet 10BO; Methyl Violet 5BNO; Methyl Violet 5BO; Methyl Violet 6B; Methylrosaniline chloride; methylrosanilinium chloride; Mitsui Crystal Violet; Oxiuran; Oxycolor; Oxyozyl; Paper Blue R; Plastoresin Violet 5BO; Pyoktanin; Vermicid; Vianin; Viocid; Violet 5BO; Violet 6BN; Violet CP; Violet XXIII

> <CHEMICAL_FORMULA>
C25H30N3

> <MOLECULAR_WEIGHT>
372.5258

> <EXACT_MASS>
372.243972975

> <IUPAC_NAME>
4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

> <INCHI_KEY>
InChIKey=LGLFFNDHMLKUMI-UHFFFAOYSA-N

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.4

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
45.6

> <JCHEM_POLAR_SURFACE_AREA>
9.49

> <JCHEM_REFRACTIVITY>
146

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

$$$$