4-[[4-(3,5-dimethoxyphenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3,5-dimethoxyphenyl)carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(3,5-dimethoxyphenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C22H26N3O3+ MolecularWeight: 380.46014

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N)OC

InChI

InChI=1S/C22H25N3O3/c1-27-20-12-19(13-21(14-20)28-2)22(26)25-9-3-8-24(10-11-25)16-18-6-4-17(15-23)5-7-18/h4-7,12-14H,3,8-11,16H2,1-2H3/p+1