[2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate Openeye Name: [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxo-ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate CAS Name: 6-(1-pyrazolyl)-3-pyridinecarboxylic acid [2-oxo-2-[4-[4-(phenylmethyl)-1-piperazin-4-iumyl]anilino]ethyl] ester IUPAC Name: [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate Traditional Name: 6-pyrazol-1-ylnicotinic acid [2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-keto-ethyl] ester Formula: C28H29N6O3+ MolecularWeight: 497.56826

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)COC(=O)C4=CN=C(C=C4)N5C=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)COC(=O)C4=CN=C(C=C4)N5C=CC=N5

InChI

InChI=1S/C28H28N6O3/c35-27(21-37-28(36)23-7-12-26(29-19-23)34-14-4-13-30-34)31-24-8-10-25(11-9-24)33-17-15-32(16-18-33)20-22-5-2-1-3-6-22/h1-14,19H,15-18,20-21H2,(H,31,35)/p+1