Quinacrine mustard dihydrochlorideProduct ingredient for Quinacrine mustard
- Name
- Quinacrine mustard dihydrochloride
- Drug Entry
- Quinacrine mustard
- Accession Number
- DBSALT002387
- Structure
Structure for Quinacrine mustard dihydrochloride (DBSALT002387)
- Synonyms
- Mepacrine mustard dihydrochloride
- UNII
- RCB69HPY0X
- CAS Number
- 4213-45-0
- Weight
- Average: 541.76
Monoisotopic: 539.0831511 - Chemical Formula
- C23H30Cl5N3O
- InChI Key
- JETDZFFCRPFPDH-GGMCWBHBSA-N
- InChI
- InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H/t16-;;/m1../s1
- IUPAC Name
- N-[(2R)-5-[bis(2-chloroethyl)amino]pentan-2-yl]-6-chloro-2-methoxyacridin-9-amine dihydrochloride
- SMILES
- Cl.Cl.COC1=CC=C2N=C3C=C(Cl)C=CC3=C(N[C@H](C)CCCN(CCCl)CCCl)C2=C1
- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000967 mg/mL ALOGPS logP 6.74 ALOGPS logP 5.77 Chemaxon logS -5.7 ALOGPS pKa (Strongest Basic) 8.38 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.39 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 128.15 m3·mol-1 Chemaxon Polarizability 48.74 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon