1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-5-(4-methoxyphenyl)pyridin-1-ium-3-carboxamide bromide

Systemtic Name: 1-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-5-(4-methoxyphenyl)pyridin-1-ium-3-carboxamide bromide Openeye Name: 1-[2-(azepan-1-yl)-2-oxo-ethyl]-5-(4-methoxyphenyl)pyridin-1-ium-3-carboxamide bromide CAS Name: 1-[2-(1-azepanyl)-2-oxoethyl]-5-(4-methoxyphenyl)-3-pyridin-1-iumcarboxamide bromide IUPAC Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)pyridin-1-ium-3-carboxamide bromide Traditional Name: 1-[2-(azepan-1-yl)-2-keto-ethyl]-5-(4-methoxyphenyl)pyridin-1-ium-3-carboxamide bromide Formula: C21H26BrN3O3 MolecularWeight: 448.35344

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=CC(=C[N+](=C2)CC(=O)N3CCCCCC3)C(=O)N.[Br-]

Isomeric SMILES

COC1=CC=C(C=C1)C2=CC(=C[N+](=C2)CC(=O)N3CCCCCC3)C(=O)N.[Br-]

InChI

InChI=1S/C21H25N3O3.BrH/c1-27-19-8-6-16(7-9-19)17-12-18(21(22)26)14-23(13-17)15-20(25)24-10-4-2-3-5-11-24;/h6-9,12-14H,2-5,10-11,15H2,1H3,(H-,22,26);1H