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

Systemtic Name: 3-[[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-methyl-azaniumyl]propane-1-sulfonate Openeye Name: 3-[[2-(4-bromo-2-methyl-anilino)-2-oxo-ethyl]-methyl-ammonio]propane-1-sulfonate CAS Name: 3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylammonio]-1-propanesulfonate IUPAC Name: 3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazaniumyl]propane-1-sulfonate Traditional Name: 3-[[2-(4-bromo-2-methyl-anilino)-2-keto-ethyl]-methyl-ammonio]propane-1-sulfonate Formula: C13H19BrN2O4S MolecularWeight: 379.26996

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H19BrN2O4S/c1-10-8-11(14)4-5-12(10)15-13(17)9-16(2)6-3-7-21(18,19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,17)(H,18,19,20)