3-[(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl-bis(2-methylpropyl)azanium

Systemtic Name: 3-[(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl-bis(2-methylpropyl)azanium Openeye Name: 3-[(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl-diisobutyl-ammonium CAS Name: 3-[[(5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]amino]propyl-bis(2-methylpropyl)ammonium IUPAC Name: 3-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl-bis(2-methylpropyl)azanium Traditional Name: 3-[(5-ethyl-6-keto-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl-diisobutyl-ammonium Formula: C27H38N3O2S+ MolecularWeight: 468.67452

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+](CC(C)C)CC(C)C)SC3=CC=CC=C3C1=O

Isomeric SMILES

CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+](CC(C)C)CC(C)C)SC3=CC=CC=C3C1=O

InChI

InChI=1S/C27H37N3O2S/c1-6-30-23-16-21(12-13-25(23)33-24-11-8-7-10-22(24)27(30)32)26(31)28-14-9-15-29(17-19(2)3)18-20(4)5/h7-8,10-13,16,19-20H,6,9,14-15,17-18H2,1-5H3,(H,28,31)/p+1