1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

Systemtic Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione Openeye Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-4-(5-methyl-2-thienyl)butane-1,4-dione CAS Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]-4-(5-methyl-2-thiophenyl)butane-1,4-dione IUPAC Name: 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione Traditional Name: 1-(5-methyl-2-thienyl)-4-(4-veratrylpiperazin-4-ium-1-yl)butane-1,4-dione Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CC1=CC=C(S1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H28N2O4S/c1-16-4-8-21(29-16)18(25)6-9-22(26)24-12-10-23(11-13-24)15-17-5-7-19(27-2)20(14-17)28-3/h4-5,7-8,14H,6,9-13,15H2,1-3H3/p+1