1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one bromide

Systemtic Name: 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one bromide Openeye Name: 1-[4-ethyl-4-(m-tolylmethyl)piperazin-4-ium-1-yl]dodecan-1-one bromide CAS Name: 1-[4-ethyl-4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-1-dodecanone bromide IUPAC Name: 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one bromide Traditional Name: 1-[4-ethyl-4-(3-methylbenzyl)piperazin-4-ium-1-yl]dodecan-1-one bromide Formula: C26H45BrN2O MolecularWeight: 481.5523

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)N1CC[N+](CC1)(CC)CC2=CC=CC(=C2)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCC(=O)N1CC[N+](CC1)(CC)CC2=CC=CC(=C2)C.[Br-]

InChI

InChI=1S/C26H45N2O.BrH/c1-4-6-7-8-9-10-11-12-13-17-26(29)27-18-20-28(5-2,21-19-27)23-25-16-14-15-24(3)22-25;/h14-16,22H,4-13,17-21,23H2,1-3H3;1H/q+1;/p-1