3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl-methyl-(phenylmethyl)azanium

Systemtic Name: 3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl-methyl-(phenylmethyl)azanium Openeye Name: benzyl-[3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]-methyl-ammonium CAS Name: 3-[[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)-oxomethyl]amino]propyl-methyl-(phenylmethyl)ammonium IUPAC Name: benzyl-[3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]-methylazanium Traditional Name: benzyl-[3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]-methyl-ammonium Formula: C28H32N3OS+ MolecularWeight: 458.63818

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Descriptors Computed from Structure

Canonical SMILES:

CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCCC[NH+](C)CC4=CC=CC=C4

Isomeric SMILES

CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCCC[NH+](C)CC4=CC=CC=C4

InChI

InChI=1S/C28H31N3OS/c1-4-24-23-17-20(2)11-13-26(23)33-27-14-12-22(18-25(27)30-24)28(32)29-15-8-16-31(3)19-21-9-6-5-7-10-21/h4-7,9-14,17-18,30H,8,15-16,19H2,1-3H3,(H,29,32)/p+1