4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile

Systemtic Name: 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile Openeye Name: 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxo-ethoxy]benzonitrile CAS Name: 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxoethoxy]benzonitrile IUPAC Name: 4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-2-oxoethoxy]benzonitrile Traditional Name: 4-[2-keto-2-(4-p-anisyl-1,4-diazepan-4-ium-1-yl)ethoxy]benzonitrile Formula: C22H26N3O3+ MolecularWeight: 380.46014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)COC3=CC=C(C=C3)C#N

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)COC3=CC=C(C=C3)C#N

InChI

InChI=1S/C22H25N3O3/c1-27-20-7-5-19(6-8-20)16-24-11-2-12-25(14-13-24)22(26)17-28-21-9-3-18(15-23)4-10-21/h3-10H,2,11-14,16-17H2,1H3/p+1