2-[3-(3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl)phenoxy]-4-[(1-oxidanidylpyridin-1-ium-3-yl)methyl]benzenecarbonitrile

Systemtic Name: 2-[3-(3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl)phenoxy]-4-[(1-oxidanidylpyridin-1-ium-3-yl)methyl]benzenecarbonitrile Openeye Name: 2-[3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)phenoxy]-4-[(1-oxidopyridin-1-ium-3-yl)methyl]benzonitrile CAS Name: 2-[3-(3-ethyl-1-methyl-2-oxo-3-azepanyl)phenoxy]-4-[(1-oxido-3-pyridin-1-iumyl)methyl]benzonitrile IUPAC Name: 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(1-oxidopyridin-1-ium-3-yl)methyl]benzonitrile Traditional Name: 2-[3-(3-ethyl-2-keto-1-methyl-azepan-3-yl)phenoxy]-4-[(1-oxidopyridin-1-ium-3-yl)methyl]benzonitrile Formula: C28H29N3O3 MolecularWeight: 455.54816

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OC3=C(C=CC(=C3)CC4=C[N+](=CC=C4)[O-])C#N

Isomeric SMILES

CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OC3=C(C=CC(=C3)CC4=C[N+](=CC=C4)[O-])C#N

InChI

InChI=1S/C28H29N3O3/c1-3-28(13-4-5-14-30(2)27(28)32)24-9-6-10-25(18-24)34-26-17-21(11-12-23(26)19-29)16-22-8-7-15-31(33)20-22/h6-12,15,17-18,20H,3-5,13-14,16H2,1-2H3