5-[(4-methylphenyl)methyl]-6-oxidanylidene-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

Systemtic Name: 5-[(4-methylphenyl)methyl]-6-oxidanylidene-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide Openeye Name: 6-oxo-5-(p-tolylmethyl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide CAS Name: 5-[(4-methylphenyl)methyl]-6-oxo-N-[3-(1-pyrrolidin-1-iumyl)propyl]-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: 5-[(4-methylphenyl)methyl]-6-oxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide Traditional Name: 6-keto-5-(4-methylbenzyl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide Formula: C29H32N3O2S+ MolecularWeight: 486.64828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCC[NH+]4CCCC4)SC5=CC=CC=C5C2=O

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCCC[NH+]4CCCC4)SC5=CC=CC=C5C2=O

InChI

InChI=1S/C29H31N3O2S/c1-21-9-11-22(12-10-21)20-32-25-19-23(28(33)30-15-6-18-31-16-4-5-17-31)13-14-27(25)35-26-8-3-2-7-24(26)29(32)34/h2-3,7-14,19H,4-6,15-18,20H2,1H3,(H,30,33)/p+1