(2S)-2-azanyl-3-(1-methylpyridin-1-ium-3-yl)propanamide; 4-methylbenzenesulfonate

Systemtic Name: (2S)-2-azanyl-3-(1-methylpyridin-1-ium-3-yl)propanamide; 4-methylbenzenesulfonate Openeye Name: (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanamide; 4-methylbenzenesulfonate CAS Name: (2S)-2-amino-3-(1-methyl-3-pyridin-1-iumyl)propanamide; 4-methylbenzenesulfonate IUPAC Name: (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanamide; 4-methylbenzenesulfonate Traditional Name: (2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propionamide tosylate Formula: C16H21N3O4S MolecularWeight: 351.42064

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)CC(C(=O)N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C[C@@H](C(=O)N)N

InChI

InChI=1S/C9H13N3O.C7H8O3S/c1-12-4-2-3-7(6-12)5-8(10)9(11)13;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6,8H,5,10H2,1H3,(H-,11,13);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1