methyl 2-[(3-cyanophenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-3-yl)phenyl]carbonylamino]butanoate

Systemtic Name: methyl 2-[(3-cyanophenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-3-yl)phenyl]carbonylamino]butanoate Openeye Name: methyl 2-[(3-cyanophenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate CAS Name: 2-[(3-cyanophenyl)methyl]-3-[[[4-(1-oxido-3-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(3-cyanophenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate Traditional Name: 2-(3-cyanobenzyl)-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butyric acid methyl ester Formula: C25H23N3O4 MolecularWeight: 429.46782

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H23N3O4/c1-17(23(25(30)32-2)14-18-5-3-6-19(13-18)15-26)27-24(29)21-10-8-20(9-11-21)22-7-4-12-28(31)16-22/h3-13,16-17,23H,14H2,1-2H3,(H,27,29)