methyl 4-[2-(6-methyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-3-ium-3-yl)ethyl]benzoate

Systemtic Name: methyl 4-[2-(6-methyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-3-ium-3-yl)ethyl]benzoate Openeye Name: methyl 4-[2-(6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-3-ium-3-yl)ethyl]benzoate CAS Name: 4-[2-(6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-3-ium-3-yl)ethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2-(6-methyl-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-3-ium-3-yl)ethyl]benzoate Traditional Name: 4-[2-(4-keto-6-methyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-3-ium-3-yl)ethyl]benzoic acid methyl ester Formula: C17H18N3O3+ MolecularWeight: 312.34312

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(N1)NC=[N+](C2=O)CCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC2=C(N1)NC=[N+](C2=O)CCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C17H17N3O3/c1-11-9-14-15(19-11)18-10-20(16(14)21)8-7-12-3-5-13(6-4-12)17(22)23-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)/p+1