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

Systemtic Name: 2-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]ethyl-methyl-(phenylmethyl)azanium Openeye Name: benzyl-[2-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]-methyl-ammonium CAS Name: 2-[[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepin-3-yl)-oxomethyl]amino]ethyl-methyl-(phenylmethyl)ammonium IUPAC Name: benzyl-[2-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]-methylazanium Traditional Name: benzyl-[2-[(6-ethylidene-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]-methyl-ammonium Formula: C27H30N3OS+ MolecularWeight: 444.6116

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H29N3OS/c1-4-23-22-16-19(2)10-12-25(22)32-26-13-11-21(17-24(26)29-23)27(31)28-14-15-30(3)18-20-8-6-5-7-9-20/h4-13,16-17,29H,14-15,18H2,1-3H3,(H,28,31)/p+1