benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium dichloride

• ChemBase ID: 105308
• Molecular Formular: C34H50Cl2N4O2
• Molecular Mass: 617.6924
• Monoisotopic Mass: 616.33108222
• SMILES: [Cl-].[Cl-].CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: CC[N+](Cc1ccccc1)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](Cc1ccccc1)(CC)CC)CC.[Cl-].[Cl-]
• InChI: InChI=1S/C34H48N4O2.2ClH/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30;;/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3;2*1H
• InChIKey: WQRJZLXQCYZJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium dichloride
• IUPAC Traditional name: benzyl({3-[(4-{[3-(benzyldiethylaminio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium dichloride
• Synonyms: BENZOQUINONIUM DIBROMIDE

Database IDs

• CAS Number: 311-09-1
• PubChem SID: 162093647
• PubChem CID: 9393

CALCULATED PROPERTIES

• Acid pKa: 18.375826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7136903
• LogD (pH = 7.4): -3.7136893
• Log P: -3.7136893
• Molar Refractivity: 193.6436 cm^3
• Polarizability: 64.58838 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02159724

Nicotinic antagonist that blocks ganglion.