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

Systemtic Name: methyl 2-[(3-isocyanophenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]carbonylamino]butanoate Openeye Name: methyl 2-[(3-isocyanophenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate CAS Name: 2-[(3-isocyanophenyl)methyl]-3-[[[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(3-isocyanophenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate Traditional Name: 2-(3-isocyanobenzyl)-3-[[4-(1-oxidopyridin-1-ium-4-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)[N+]#[C-])C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C25H23N3O4/c1-17(23(25(30)32-3)16-18-5-4-6-22(15-18)26-2)27-24(29)21-9-7-19(8-10-21)20-11-13-28(31)14-12-20/h4-15,17,23H,16H2,1,3H3,(H,27,29)