4-(5-azanylidene-3-heptadecyl-4-oxidanylidene-pyrazol-1-yl)benzenesulfonic acid

Systemtic Name: 4-(5-azanylidene-3-heptadecyl-4-oxidanylidene-pyrazol-1-yl)benzenesulfonic acid Openeye Name: 4-(3-heptadecyl-5-imino-4-oxo-pyrazol-1-yl)benzenesulfonic acid CAS Name: 4-(3-heptadecyl-5-imino-4-oxo-1-pyrazolyl)benzenesulfonic acid IUPAC Name: 4-(3-heptadecyl-5-imino-4-oxopyrazol-1-yl)benzenesulfonic acid Traditional Name: 4-(3-heptadecyl-5-imino-4-keto-2-pyrazolin-1-yl)besylic acid Formula: C26H41N3O4S MolecularWeight: 491.68644

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=N)C1=O)C2=CC=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=N)C1=O)C2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C26H41N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(30)26(27)29(28-24)22-18-20-23(21-19-22)34(31,32)33/h18-21,27H,2-17H2,1H3,(H,31,32,33)