2-(3-azanyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl ethanoate; (3,5-dimethylphenyl)methanesulfonate

Systemtic Name: 2-(3-azanyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl ethanoate; (3,5-dimethylphenyl)methanesulfonate Openeye Name: 2-(3-amino-4-methyl-thiazol-3-ium-5-yl)ethyl acetate; (3,5-dimethylphenyl)methanesulfonate CAS Name: acetic acid 2-(3-amino-4-methyl-5-thiazol-3-iumyl)ethyl ester; (3,5-dimethylphenyl)methanesulfonate IUPAC Name: 2-(3-amino-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl acetate; (3,5-dimethylphenyl)methanesulfonate Traditional Name: acetic acid 2-(3-amino-4-methyl-thiazol-3-ium-5-yl)ethyl ester; (3,5-dimethylphenyl)methanesulfonate Formula: C17H24N2O5S2 MolecularWeight: 400.51286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.CC1=C(SC=[N+]1N)CCOC(=O)C

Isomeric SMILES

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.CC1=C(SC=[N+]1N)CCOC(=O)C

InChI

InChI=1S/C9H12O3S.C8H13N2O2S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12;1-6-8(13-5-10(6)9)3-4-12-7(2)11/h3-5H,6H2,1-2H3,(H,10,11,12);5H,3-4,9H2,1-2H3/q;+1/p-1