2-(3,4-dimethoxyphenyl)ethyl-dimethyl-[2-(4-oxidanylidene-1,5-benzothiazepin-5-yl)ethyl]azanium; methanesulfonate

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-[2-(4-oxidanylidene-1,5-benzothiazepin-5-yl)ethyl]azanium; methanesulfonate Openeye Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-[2-(4-oxo-1,5-benzothiazepin-5-yl)ethyl]ammonium; methanesulfonate CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-[2-(4-oxo-1,5-benzothiazepin-5-yl)ethyl]ammonium; methanesulfonate IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-dimethyl-[2-(4-oxo-1,5-benzothiazepin-5-yl)ethyl]azanium; methanesulfonate Traditional Name: homoveratryl-[2-(4-keto-1,5-benzothiazepin-5-yl)ethyl]-dimethyl-ammonium mesylate Formula: C24H32N2O6S2 MolecularWeight: 508.65068

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCC1=CC(=C(C=C1)OC)OC)CCN2C(=O)C=CSC3=CC=CC=C32.CS(=O)(=O)[O-]

Isomeric SMILES

C[N+](C)(CCC1=CC(=C(C=C1)OC)OC)CCN2C(=O)C=CSC3=CC=CC=C32.CS(=O)(=O)[O-]

InChI

InChI=1S/C23H29N2O3S.CH4O3S/c1-25(2,14-11-18-9-10-20(27-3)21(17-18)28-4)15-13-24-19-7-5-6-8-22(19)29-16-12-23(24)26;1-5(2,3)4/h5-10,12,16-17H,11,13-15H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1