3-[methyl-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[methyl-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]azaniumyl]propane-1-sulfonate Openeye Name: 3-[methyl-[2-(4-methylanilino)-2-oxo-ethyl]ammonio]propane-1-sulfonate CAS Name: 3-[methyl-[2-(4-methylanilino)-2-oxoethyl]ammonio]-1-propanesulfonate IUPAC Name: 3-[methyl-[2-(4-methylanilino)-2-oxoethyl]azaniumyl]propane-1-sulfonate Traditional Name: 3-[[2-keto-2-(p-toluidino)ethyl]-methyl-ammonio]propane-1-sulfonate Formula: C13H20N2O4S MolecularWeight: 300.3739

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C[NH+](C)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)C[NH+](C)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C13H20N2O4S/c1-11-4-6-12(7-5-11)14-13(16)10-15(2)8-3-9-20(17,18)19/h4-7H,3,8-10H2,1-2H3,(H,14,16)(H,17,18,19)