3-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-4-(3-oxidanylidene-2-phenyl-5-propyl-1H-pyrazol-4-yl)pyrrole-2,5-dione

Systemtic Name: 3-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-4-(3-oxidanylidene-2-phenyl-5-propyl-1H-pyrazol-4-yl)pyrrole-2,5-dione Openeye Name: 3-(3,5-dimethylpyridin-1-ium-1-yl)-1-isobutyl-4-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)pyrrole-2,5-dione CAS Name: 3-(3,5-dimethyl-1-pyridin-1-iumyl)-1-(2-methylpropyl)-4-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)pyrrole-2,5-dione IUPAC Name: 3-(3,5-dimethylpyridin-1-ium-1-yl)-1-(2-methylpropyl)-4-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)pyrrole-2,5-dione Traditional Name: 3-(3,5-dimethylpyridin-1-ium-1-yl)-1-isobutyl-4-(5-keto-1-phenyl-3-propyl-3-pyrazolin-4-yl)-3-pyrroline-2,5-quinone Formula: C27H31N4O3+ MolecularWeight: 459.56004

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)N(N1)C2=CC=CC=C2)C3=C(C(=O)N(C3=O)CC(C)C)[N+]4=CC(=CC(=C4)C)C

Isomeric SMILES

CCCC1=C(C(=O)N(N1)C2=CC=CC=C2)C3=C(C(=O)N(C3=O)CC(C)C)[N+]4=CC(=CC(=C4)C)C

InChI

InChI=1S/C27H30N4O3/c1-6-10-21-22(26(33)31(28-21)20-11-8-7-9-12-20)23-24(29-15-18(4)13-19(5)16-29)27(34)30(25(23)32)14-17(2)3/h7-9,11-13,15-17H,6,10,14H2,1-5H3/p+1