1-(azepan-1-yl)-2-[4-(5-bromanyl-2-methoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(5-bromanyl-2-methoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(5-bromo-2-methoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(5-bromo-2-methoxyphenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(5-bromo-2-methoxy-phenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Formula: C19H29BrN3O4S+ MolecularWeight: 475.42026

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)Br)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C19H28BrN3O4S/c1-27-17-7-6-16(20)14-18(17)28(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