ethyl 4-(phenylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide

Systemtic Name: ethyl 4-(phenylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide Openeye Name: ethyl 4-benzyl-4-(3-thienylmethyl)piperazin-4-ium-1-carboxylate bromide CAS Name: 4-(phenylmethyl)-4-(3-thiophenylmethyl)-1-piperazin-4-iumcarboxylic acid ethyl ester bromide IUPAC Name: ethyl 4-benzyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide Traditional Name: 4-benzyl-4-(3-thenyl)piperazin-4-ium-1-carboxylic acid ethyl ester bromide Formula: C19H25BrN2O2S MolecularWeight: 425.383

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[N+](CC1)(CC2=CC=CC=C2)CC3=CSC=C3.[Br-]

Isomeric SMILES

CCOC(=O)N1CC[N+](CC1)(CC2=CC=CC=C2)CC3=CSC=C3.[Br-]

InChI

InChI=1S/C19H25N2O2S.BrH/c1-2-23-19(22)20-9-11-21(12-10-20,15-18-8-13-24-16-18)14-17-6-4-3-5-7-17;/h3-8,13,16H,2,9-12,14-15H2,1H3;1H/q+1;/p-1