ethyl (E)-7-azanyl-4-[[5-tert-butyl-2-(phenylmethyl)-1H-pyrazol-2-ium-3-yl]carbonylamino]-7-oxidanylidene-hept-2-enoate

Systemtic Name: ethyl (E)-7-azanyl-4-[[5-tert-butyl-2-(phenylmethyl)-1H-pyrazol-2-ium-3-yl]carbonylamino]-7-oxidanylidene-hept-2-enoate Openeye Name: ethyl (E)-7-amino-4-[(2-benzyl-5-tert-butyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-oxo-hept-2-enoate CAS Name: (E)-7-amino-4-[[[5-tert-butyl-2-(phenylmethyl)-1H-pyrazol-2-ium-3-yl]-oxomethyl]amino]-7-oxo-2-heptenoic acid ethyl ester IUPAC Name: ethyl (E)-7-amino-4-[(2-benzyl-5-tert-butyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-oxohept-2-enoate Traditional Name: (E)-7-amino-4-[(2-benzyl-5-tert-butyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-keto-hept-2-enoic acid ethyl ester Formula: C24H33N4O4+ MolecularWeight: 441.54322

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC(CCC(=O)N)NC(=O)C1=[N+](NC(=C1)C(C)(C)C)CC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)/C=C/C(CCC(=O)N)NC(=O)C1=[N+](NC(=C1)C(C)(C)C)CC2=CC=CC=C2

InChI

InChI=1S/C24H32N4O4/c1-5-32-22(30)14-12-18(11-13-21(25)29)26-23(31)19-15-20(24(2,3)4)27-28(19)16-17-9-7-6-8-10-17/h6-10,12,14-15,18H,5,11,13,16H2,1-4H3,(H3,25,26,29,31)/p+1/b14-12+