4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-N-(3,5-dimethylphenyl)-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: 4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-N-(3,5-dimethylphenyl)-1,4-diazepan-4-ium-1-carboxamide Openeye Name: 4-[(2-chloro-6-fluoro-phenyl)methyl]-N-(3,5-dimethylphenyl)-1,4-diazepan-4-ium-1-carboxamide CAS Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3,5-dimethylphenyl)-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: 4-[(2-chloro-6-fluorophenyl)methyl]-N-(3,5-dimethylphenyl)-1,4-diazepan-4-ium-1-carboxamide Traditional Name: 4-(2-chloro-6-fluoro-benzyl)-N-(3,5-dimethylphenyl)-1,4-diazepan-4-ium-1-carboxamide Formula: C21H26ClFN3O+ MolecularWeight: 390.902043

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=O)N2CCC[NH+](CC2)CC3=C(C=CC=C3Cl)F)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=O)N2CCC[NH+](CC2)CC3=C(C=CC=C3Cl)F)C

InChI

InChI=1S/C21H25ClFN3O/c1-15-11-16(2)13-17(12-15)24-21(27)26-8-4-7-25(9-10-26)14-18-19(22)5-3-6-20(18)23/h3,5-6,11-13H,4,7-10,14H2,1-2H3,(H,24,27)/p+1