3-azanyl-4-oxidanyl-benzenesulfonate; 2-[(2S,3S)-2-(4-methoxyphenyl)-3-oxidanyl-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-azanium

Systemtic Name: 3-azanyl-4-oxidanyl-benzenesulfonate; 2-[(2S,3S)-2-(4-methoxyphenyl)-3-oxidanyl-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-azanium Openeye Name: 3-amino-4-hydroxy-benzenesulfonate; 2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium CAS Name: 3-amino-4-hydroxybenzenesulfonate; 2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylammonium IUPAC Name: 3-amino-4-hydroxybenzenesulfonate; 2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium Traditional Name: 3-amino-4-hydroxy-besylate; 2-[(2S,3S)-3-hydroxy-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium Formula: C26H31N3O7S2 MolecularWeight: 561.67024

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC.C1=CC(=C(C=C1S(=O)(=O)[O-])N)O

Isomeric SMILES

C[NH+](C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC.C1=CC(=C(C=C1S(=O)(=O)[O-])N)O

InChI

InChI=1S/C20H24N2O3S.C6H7NO4S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14;7-5-3-4(12(9,10)11)1-2-6(5)8/h4-11,18-19,23H,12-13H2,1-3H3;1-3,8H,7H2,(H,9,10,11)/t18-,19+;/m1./s1