1-(azepan-1-yl)-2-[4-(4-bromanyl-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(4-bromanyl-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(4-bromo-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(4-bromo-3-methylphenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(4-bromo-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Formula: C19H29BrN3O3S+ MolecularWeight: 459.42086

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)Br

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)Br

InChI

InChI=1S/C19H28BrN3O3S/c1-16-14-17(6-7-18(16)20)27(25,26)23-12-10-21(11-13-23)15-19(24)22-8-4-2-3-5-9-22/h6-7,14H,2-5,8-13,15H2,1H3/p+1