N-(3-chloranyl-4-methyl-phenyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: N-(3-chloranyl-4-methyl-phenyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide Openeye Name: N-(3-chloro-4-methyl-phenyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide CAS Name: N-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: N-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide Traditional Name: N-(3-chloro-4-methyl-phenyl)-4-p-anisyl-1,4-diazepan-4-ium-1-carboxamide Formula: C21H27ClN3O2+ MolecularWeight: 388.91098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)OC)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)OC)Cl

InChI

InChI=1S/C21H26ClN3O2/c1-16-4-7-18(14-20(16)22)23-21(26)25-11-3-10-24(12-13-25)15-17-5-8-19(27-2)9-6-17/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)/p+1