Mrv1718006281817452D          

 29 31  0  0  0  0            999 V2000
   -0.3571    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
DB11279

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1

> <INCHI_KEY>
HXCILVUBKWANLN-UHFFFAOYSA-N

> <FORMULA>
C27H33N2

> <MOLECULAR_WEIGHT>
385.574

> <EXACT_MASS>
385.263825491

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.390365967295885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.714699088861588

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
5.3601718248964225

> <JCHEM_POLAR_SURFACE_AREA>
6.25

> <JCHEM_REFRACTIVITY>
150.5697

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11279

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Brilliant green cation

> <SYNONYMS>
Brilliant green ion; Brilliant green, free form; Brilliant green(1+)

> <PRODUCTS>
Kerr 100 Triple Dye Dispos-A; Perineze Triple Dye; Triple Dye

> <SALTS>
Brilliant green

$$$$