3-azanyl-4-(3-icosyl-5-oxidanylidene-4H-pyrazol-1-yl)benzenesulfonic acid

Systemtic Name: 3-azanyl-4-(3-icosyl-5-oxidanylidene-4H-pyrazol-1-yl)benzenesulfonic acid Openeye Name: 3-amino-4-(3-icosyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid CAS Name: 3-amino-4-(3-eicosyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid IUPAC Name: 3-amino-4-(3-icosyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid Traditional Name: 3-amino-4-(3-arachyl-5-keto-2-pyrazolin-1-yl)besylic acid Formula: C29H49N3O4S MolecularWeight: 535.78206

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=C(C=C(C=C2)S(=O)(=O)O)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=C(C=C(C=C2)S(=O)(=O)O)N

InChI

InChI=1S/C29H49N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23-29(33)32(31-25)28-22-21-26(24-27(28)30)37(34,35)36/h21-22,24H,2-20,23,30H2,1H3,(H,34,35,36)