N-(3-chloranyl-4-methyl-phenyl)-4-(3-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

Systemtic Name: N-(3-chloranyl-4-methyl-phenyl)-4-(3-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Openeye Name: N-(3-chloro-4-methyl-phenyl)-4-(3-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide CAS Name: N-(3-chloro-4-methylphenyl)-4-(3-cyano-2-pyridin-1-iumyl)-1,4-diazepane-1-carboxamide IUPAC Name: N-(3-chloro-4-methylphenyl)-4-(3-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Traditional Name: N-(3-chloro-4-methyl-phenyl)-4-(3-cyanopyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Formula: C19H21ClN5O+ MolecularWeight: 370.85594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)C#N)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)C#N)Cl

InChI

InChI=1S/C19H20ClN5O/c1-14-5-6-16(12-17(14)20)23-19(26)25-9-3-8-24(10-11-25)18-15(13-21)4-2-7-22-18/h2,4-7,12H,3,8-11H2,1H3,(H,23,26)/p+1