ethyl 1-azanylpyridin-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 1-azanylpyridin-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 1-aminopyridin-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate CAS Name: 1-amino-3-pyridin-1-iumcarboxylic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 1-aminopyridin-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 1-aminopyridin-1-ium-3-carboxylic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C17H22N2O5S MolecularWeight: 366.43198

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C[N+](=CC=C1)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)C1=C[N+](=CC=C1)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C9H12O3S.C8H11N2O2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-2-12-8(11)7-4-3-5-10(9)6-7/h4-5H,1-3H3,(H,10,11,12);3-6H,2,9H2,1H3/q;+1/p-1