1-methyl-3-{[methyl({6-[methyl({[(1-methylpyridin-1-ium-3-yl)oxy]carbonyl})amino]hexyl})carbamoyl]oxy}pyridin-1-ium dibromide

• ChemBase ID: 130422
• Molecular Formular: C22H32Br2N4O4
• Molecular Mass: 576.32188
• Monoisotopic Mass: 574.07902952
• SMILES: [Br-].[Br-].O=C(Oc1ccc[n+](c1)C)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C
• Canonical SMILES: C[n+]1cccc(c1)OC(=O)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C.[Br-].[Br-]
• InChI: InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: GJHSNEVFXQVOHR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{[methyl({6-[methyl({[(1-methylpyridin-1-ium-3-yl)oxy]carbonyl})amino]hexyl})carbamoyl]oxy}pyridin-1-ium dibromide
• IUPAC Traditional name: 1-methyl-3-{[methyl({6-[methyl({[(1-methylpyridin-1-ium-3-yl)oxy]carbonyl})amino]hexyl})carbamoyl]oxy}pyridin-1-ium dibromide
• Synonyms: Distigmine

Database IDs

• CAS Number: 15876-67-2
• PubChem SID: 162224701
• PubChem CID: 27522
• ATC CODE: N07AA03
• CHEMBL: 1098285
• Chemspider ID: 25613
• Unique Ingredient Identifier: T940307O7B
• Wikipedia Title: Distigmine

CALCULATED PROPERTIES

• Acid pKa: 19.225328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -5.63852
• LogD (pH = 7.4): -5.63852
• Log P: -5.63852
• Molar Refractivity: 116.061 cm^3
• Polarizability: 44.34821 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false