sodium 4-[[3-acetamido-4-[(2E)-2-(5-tert-butyl-4-cyano-pyrazol-3-ylidene)hydrazinyl]phenyl]-ethyl-amino]butane-1-sulfonate

Systemtic Name: sodium 4-[[3-acetamido-4-[(2E)-2-(5-tert-butyl-4-cyano-pyrazol-3-ylidene)hydrazinyl]phenyl]-ethyl-amino]butane-1-sulfonate Openeye Name: sodium 4-[3-acetamido-4-[(2E)-2-(5-tert-butyl-4-cyano-pyrazol-3-ylidene)hydrazino]-N-ethyl-anilino]butane-1-sulfonate CAS Name: sodium 4-[3-acetamido-4-[(2E)-2-(5-tert-butyl-4-cyano-3-pyrazolylidene)hydrazinyl]-N-ethylanilino]-1-butanesulfonate IUPAC Name: sodium 4-[3-acetamido-4-[(2E)-2-(5-tert-butyl-4-cyanopyrazol-3-ylidene)hydrazinyl]-N-ethylanilino]butane-1-sulfonate Traditional Name: sodium 4-[3-acetamido-4-[(N'E)-N'-(5-tert-butyl-4-cyano-pyrazol-3-ylidene)hydrazino]-N-ethyl-anilino]butane-1-sulfonate Formula: C22H30N7NaO4S MolecularWeight: 511.57287

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CCCCS(=O)(=O)[O-])C1=CC(=C(C=C1)NN=C2C(=C(N=N2)C(C)(C)C)C#N)NC(=O)C.[Na+]

Isomeric SMILES

CCN(CCCCS(=O)(=O)[O-])C1=CC(=C(C=C1)N/N=C/2\C(=C(N=N2)C(C)(C)C)C#N)NC(=O)C.[Na+]

InChI

InChI=1S/C22H31N7O4S.Na/c1-6-29(11-7-8-12-34(31,32)33)16-9-10-18(19(13-16)24-15(2)30)25-27-21-17(14-23)20(26-28-21)22(3,4)5;/h9-10,13,25H,6-8,11-12H2,1-5H3,(H,24,30)(H,31,32,33);/q;+1/p-1/b27-21+;