1-(5-methylthiophen-2-yl)-4-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]butane-1,4-dione

Systemtic Name: 1-(5-methylthiophen-2-yl)-4-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]butane-1,4-dione Openeye Name: 1-(5-methyl-2-thienyl)-4-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]butane-1,4-dione CAS Name: 1-(5-methyl-2-thiophenyl)-4-[4-(2-phenoxyethyl)-1-piperazin-4-iumyl]butane-1,4-dione IUPAC Name: 1-(5-methylthiophen-2-yl)-4-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]butane-1,4-dione Traditional Name: 1-(5-methyl-2-thienyl)-4-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]butane-1,4-dione Formula: C21H27N2O3S+ MolecularWeight: 387.51568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C(=O)CCC(=O)N2CC[NH+](CC2)CCOC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(S1)C(=O)CCC(=O)N2CC[NH+](CC2)CCOC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O3S/c1-17-7-9-20(27-17)19(24)8-10-21(25)23-13-11-22(12-14-23)15-16-26-18-5-3-2-4-6-18/h2-7,9H,8,10-16H2,1H3/p+1