methyl 4-[2-[2-(azepan-1-ium-1-ylmethyl)-5-methoxy-4-oxidanylidene-pyridin-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[2-(azepan-1-ium-1-ylmethyl)-5-methoxy-4-oxidanylidene-pyridin-1-yl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[2-(azepan-1-ium-1-ylmethyl)-5-methoxy-4-oxo-1-pyridyl]acetyl]amino]benzoate CAS Name: 4-[[2-[2-(1-azepan-1-iumylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[2-(azepan-1-ium-1-ylmethyl)-5-methoxy-4-oxopyridin-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[2-(azepan-1-ium-1-ylmethyl)-4-keto-5-methoxy-1-pyridyl]acetyl]amino]benzoic acid methyl ester Formula: C23H30N3O5+ MolecularWeight: 428.5014

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CN(C(=CC1=O)C[NH+]2CCCCCC2)CC(=O)NC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

COC1=CN(C(=CC1=O)C[NH+]2CCCCCC2)CC(=O)NC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C23H29N3O5/c1-30-21-15-26(19(13-20(21)27)14-25-11-5-3-4-6-12-25)16-22(28)24-18-9-7-17(8-10-18)23(29)31-2/h7-10,13,15H,3-6,11-12,14,16H2,1-2H3,(H,24,28)/p+1