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

Systemtic Name: ethyl 4-[2-[2-(azepan-1-ium-1-ylmethyl)-5-methoxy-4-oxidanylidene-pyridin-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C24H32N3O5+ MolecularWeight: 442.52798

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C=C(C(=O)C=C2C[NH+]3CCCCCC3)OC

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C=C(C(=O)C=C2C[NH+]3CCCCCC3)OC

InChI

InChI=1S/C24H31N3O5/c1-3-32-24(30)18-8-10-19(11-9-18)25-23(29)17-27-16-22(31-2)21(28)14-20(27)15-26-12-6-4-5-7-13-26/h8-11,14,16H,3-7,12-13,15,17H2,1-2H3,(H,25,29)/p+1