4-[(4S)-4-[bis(4-dimethylaminophenyl)methyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 4-[(4S)-4-[bis(4-dimethylaminophenyl)methyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 4-[(4S)-4-[bis(4-dimethylaminophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 4-[(4S)-4-[bis(4-dimethylaminophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid IUPAC Name: 4-[(4S)-4-[bis(4-dimethylaminophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid Traditional Name: 4-[(4S)-4-[bis(4-dimethylaminophenyl)methyl]-5-keto-3-methyl-2-pyrazolin-1-yl]besylic acid Formula: C27H30N4O4S MolecularWeight: 506.6165

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)S(=O)(=O)O

Isomeric SMILES

CC1=NN(C(=O)[C@H]1C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C27H30N4O4S/c1-18-25(27(32)31(28-18)23-14-16-24(17-15-23)36(33,34)35)26(19-6-10-21(11-7-19)29(2)3)20-8-12-22(13-9-20)30(4)5/h6-17,25-26H,1-5H3,(H,33,34,35)/t25-/m1/s1