methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]carbonylamino]butanoate

Systemtic Name: methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]carbonylamino]butanoate Openeye Name: methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate CAS Name: 2-[[3-(1-iminoethyl)phenyl]methyl]-3-[[[4-(1-methyl-4-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate Traditional Name: 2-(3-acetimidoylbenzyl)-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butyric acid methyl ester Formula: C27H30N3O3+ MolecularWeight: 444.5454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H29N3O3/c1-18(28)24-7-5-6-20(16-24)17-25(27(32)33-4)19(2)29-26(31)23-10-8-21(9-11-23)22-12-14-30(3)15-13-22/h5-16,19,25,28H,17H2,1-4H3/p+1