4-(3-cyanopyridin-1-ium-2-yl)-N-(2-ethoxyphenyl)-1,4-diazepane-1-carboxamide

Systemtic Name: 4-(3-cyanopyridin-1-ium-2-yl)-N-(2-ethoxyphenyl)-1,4-diazepane-1-carboxamide Openeye Name: 4-(3-cyanopyridin-1-ium-2-yl)-N-(2-ethoxyphenyl)-1,4-diazepane-1-carboxamide CAS Name: 4-(3-cyano-2-pyridin-1-iumyl)-N-(2-ethoxyphenyl)-1,4-diazepane-1-carboxamide IUPAC Name: 4-(3-cyanopyridin-1-ium-2-yl)-N-(2-ethoxyphenyl)-1,4-diazepane-1-carboxamide Traditional Name: 4-(3-cyanopyridin-1-ium-2-yl)-N-o-phenetyl-1,4-diazepane-1-carboxamide Formula: C20H24N5O2+ MolecularWeight: 366.43686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)C#N

Isomeric SMILES

CCOC1=CC=CC=C1NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)C#N

InChI

InChI=1S/C20H23N5O2/c1-2-27-18-9-4-3-8-17(18)23-20(26)25-12-6-11-24(13-14-25)19-16(15-21)7-5-10-22-19/h3-5,7-10H,2,6,11-14H2,1H3,(H,23,26)/p+1