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

Systemtic Name: methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]carbonylamino]butanoate Openeye Name: methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate CAS Name: 2-[[3-(1-iminoethyl)phenyl]methyl]-3-[[[4-(1-methyl-3-pyridin-1-iumyl)phenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]butanoate Traditional Name: 2-(3-acetimidoylbenzyl)-3-[[4-(1-methylpyridin-1-ium-3-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=C[N+](=CC=C3)C

Isomeric SMILES

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

InChI

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