2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(4-bromanyl-2-methyl-phenyl)ethanamide

Systemtic Name: 2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(4-bromanyl-2-methyl-phenyl)ethanamide Openeye Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(4-bromo-2-methyl-phenyl)acetamide CAS Name: 2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-N-(4-bromo-2-methylphenyl)acetamide IUPAC Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(4-bromo-2-methylphenyl)acetamide Traditional Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(4-bromo-2-methyl-phenyl)acetamide Formula: C21H31BrN3O2+ MolecularWeight: 437.39374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H30BrN3O2/c1-16-14-18(22)6-7-19(16)23-20(26)15-24-12-8-17(9-13-24)21(27)25-10-4-2-3-5-11-25/h6-7,14,17H,2-5,8-13,15H2,1H3,(H,23,26)/p+1