4-(5-{4-[dimethyl(prop-2-en-1-yl)azaniumyl]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium bromide

• ChemBase ID: 81385
• Molecular Formular: C27H38BrN2O+
• Molecular Mass: 486.50742
• Monoisotopic Mass: 485.21675085
• SMILES: O=C(CCc1ccc(cc1)[N+](CC=C)(C)C)CCc1ccc(cc1)[N+](CC=C)(C)C.[Br-]
• Canonical SMILES: C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C.[Br-]
• InChI: InChI=1S/C27H38N2O.BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;1H/q+2;/p-1
• InChIKey: WIEAONKWXVAHHJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{4-[dimethyl(prop-2-en-1-yl)azaniumyl]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium bromide
• IUPAC Traditional name: 4-(5-{4-[dimethyl(prop-2-en-1-yl)aminio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium bromide
• Synonyms: 1,5-Bis(4-allyldimethylammoniumphenyl)pentan-3-one dibromide

Database IDs

• MDL Number: MFCD00063485
• PubChem SID: 162068504
• PubChem CID: 25162986

CALCULATED PROPERTIES

• Acid pKa: 19.86343
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7539952
• LogD (pH = 7.4): -1.7539952
• Log P: -1.7539952
• Molar Refractivity: 152.4086 cm^3
• Polarizability: 50.09057 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR2404

A selective acetylcholinesterase inhibitor.