1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethyl-3-thienyl)butane-1,4-dione CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-(2,5-dimethyl-3-thiophenyl)butane-1,4-dione IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione Traditional Name: 1-(2,5-dimethyl-3-thienyl)-4-(4-piperonylpiperazin-4-ium-1-yl)butane-1,4-dione Formula: C22H27N2O4S+ MolecularWeight: 415.52578

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC(=C(S1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H26N2O4S/c1-15-11-18(16(2)29-15)19(25)4-6-22(26)24-9-7-23(8-10-24)13-17-3-5-20-21(12-17)28-14-27-20/h3,5,11-12H,4,6-10,13-14H2,1-2H3/p+1