5-[4-[2-(3,5-dimethylpyrazol-4-ylidene)hydrazinyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid

Systemtic Name: 5-[4-[2-(3,5-dimethylpyrazol-4-ylidene)hydrazinyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid Openeye Name: 5-[4-[2-(3,5-dimethylpyrazol-4-ylidene)hydrazino]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid CAS Name: 5-[4-[2-(3,5-dimethyl-4-pyrazolylidene)hydrazinyl]-5-oxo-3-[[oxo-[4-(1-oxooctadecylamino)anilino]methyl]amino]-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid IUPAC Name: 5-[4-[2-(3,5-dimethylpyrazol-4-ylidene)hydrazinyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid Traditional Name: 5-[4-[N'-(3,5-dimethylpyrazol-4-ylidene)hydrazino]-5-keto-3-[(4-stearamidophenyl)carbamoylamino]-2-pyrazolin-1-yl]-2-phenoxy-besylic acid Formula: C45H59N9O7S MolecularWeight: 870.07106

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)NC2=NN(C(=O)C2NN=C3C(=NN=C3C)C)C4=CC(=C(C=C4)OC5=CC=CC=C5)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)NC(=O)NC2=NN(C(=O)C2NN=C3C(=NN=C3C)C)C4=CC(=C(C=C4)OC5=CC=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C45H59N9O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-40(55)46-34-25-27-35(28-26-34)47-45(57)48-43-42(52-51-41-32(2)49-50-33(41)3)44(56)54(53-43)36-29-30-38(39(31-36)62(58,59)60)61-37-22-19-18-20-23-37/h18-20,22-23,25-31,42,52H,4-17,21,24H2,1-3H3,(H,46,55)(H,58,59,60)(H2,47,48,53,57)