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

Systemtic Name: diethyl-[2-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]ethyl]azanium Openeye Name: diethyl-[2-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]ammonium CAS Name: diethyl-[2-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]amino]ethyl]ammonium IUPAC Name: diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]azanium Traditional Name: diethyl-[2-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]ammonium Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

Isomeric SMILES

CC[NH+](CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C

InChI

InChI=1S/C21H25N3O2S/c1-4-24(5-2)13-12-22-20(25)15-10-11-19-17(14-15)23(3)21(26)16-8-6-7-9-18(16)27-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,25)/p+1