3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl-(phenylmethyl)-propan-2-yl-azanium

Systemtic Name: 3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl-(phenylmethyl)-propan-2-yl-azanium Openeye Name: benzyl-[3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]-isopropyl-ammonium CAS Name: 3-[[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)-oxomethyl]amino]propyl-(phenylmethyl)-propan-2-ylammonium IUPAC Name: benzyl-[3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]-propan-2-ylazanium Traditional Name: benzyl-[3-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]-isopropyl-ammonium Formula: C30H36N3OS+ MolecularWeight: 486.69134

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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+](CC4=CC=CC=C4)C(C)C

Isomeric SMILES

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

InChI

InChI=1S/C30H35N3OS/c1-5-26-25-18-22(4)12-14-28(25)35-29-15-13-24(19-27(29)32-26)30(34)31-16-9-17-33(21(2)3)20-23-10-7-6-8-11-23/h5-8,10-15,18-19,21,32H,9,16-17,20H2,1-4H3,(H,31,34)/p+1