2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-trimethyl-azanium iodide

Systemtic Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-trimethyl-azanium iodide Openeye Name: 2-[(2S,3S)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-trimethyl-ammonium iodide CAS Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-trimethylammonium iodide IUPAC Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-trimethylazanium iodide Traditional Name: 2-[(2S,3S)-3-acetoxy-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-trimethyl-ammonium iodide Formula: C23H29IN2O4S MolecularWeight: 556.45683

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[N+](C)(C)C)C3=CC=C(C=C3)OC.[I-]

Isomeric SMILES

CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC[N+](C)(C)C)C3=CC=C(C=C3)OC.[I-]

InChI

InChI=1S/C23H29N2O4S.HI/c1-16(26)29-21-22(17-10-12-18(28-5)13-11-17)30-20-9-7-6-8-19(20)24(23(21)27)14-15-25(2,3)4;/h6-13,21-22H,14-15H2,1-5H3;1H/q+1;/p-1/t21-,22+;/m1./s1