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

Systemtic Name: 4-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-azaniumyl]butane-1-sulfonate Openeye Name: 4-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-ammonio]butane-1-sulfonate CAS Name: 4-[(1,3-diphenyl-4-pyrazolyl)methyl-methylammonio]-1-butanesulfonate IUPAC Name: 4-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]butane-1-sulfonate Traditional Name: 4-[(1,3-diphenylpyrazol-4-yl)methyl-methyl-ammonio]butane-1-sulfonate Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S/c1-23(14-8-9-15-28(25,26)27)16-19-17-24(20-12-6-3-7-13-20)22-21(19)18-10-4-2-5-11-18/h2-7,10-13,17H,8-9,14-16H2,1H3,(H,25,26,27)