2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone

Systemtic Name: 2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone Openeye Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]ethanone CAS Name: 2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-1-[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]ethanone IUPAC Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone Traditional Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-[2,5-dimethyl-1-(p-tolyl)pyrrol-3-yl]ethanone Formula: C27H38N3O2+ MolecularWeight: 436.60952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4)C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4)C

InChI

InChI=1S/C27H37N3O2/c1-20-8-10-24(11-9-20)30-21(2)18-25(22(30)3)26(31)19-28-16-12-23(13-17-28)27(32)29-14-6-4-5-7-15-29/h8-11,18,23H,4-7,12-17,19H2,1-3H3/p+1