methyl 2-[(3-carbamimidoylphenyl)methyl]-3-methyl-4-[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]-4-oxidanylidene-butanoate

Systemtic Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-methyl-4-[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]-4-oxidanylidene-butanoate Openeye Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-methyl-4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-4-oxo-butanoate CAS Name: 2-[(3-carbamimidoylphenyl)methyl]-3-methyl-4-[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-methyl-4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-4-oxobutanoate Traditional Name: 2-(3-amidinobenzyl)-4-keto-3-methyl-4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]butyric acid methyl ester Formula: C25H25N3O4 MolecularWeight: 431.4837

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)C(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)C(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C25H25N3O4/c1-16(22(25(30)32-2)15-17-4-3-5-21(14-17)24(26)27)23(29)20-8-6-18(7-9-20)19-10-12-28(31)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)