3-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-azaniumyl]propane-1-sulfonate Openeye Name: 3-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-ammonio]propane-1-sulfonate CAS Name: 3-[(1,3-diphenyl-4-pyrazolyl)methyl-methylammonio]-1-propanesulfonate IUPAC Name: 3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate Traditional Name: 3-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-ammonio]propane-1-sulfonate Formula: C20H23N3O3S MolecularWeight: 385.47992

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCCS(=O)(=O)[O-])CC1=CN(N=C1C2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

C[NH+](CCCS(=O)(=O)[O-])CC1=CN(N=C1C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C20H23N3O3S/c1-22(13-8-14-27(24,25)26)15-18-16-23(19-11-6-3-7-12-19)21-20(18)17-9-4-2-5-10-17/h2-7,9-12,16H,8,13-15H2,1H3,(H,24,25,26)