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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-yl-butane-1,4-dione Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2-thienyl)butane-1,4-dione CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-thiophen-2-ylbutane-1,4-dione IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutane-1,4-dione Traditional Name: 1-(4-piperonylpiperazin-4-ium-1-yl)-4-(2-thienyl)butane-1,4-dione Formula: C20H23N2O4S+ MolecularWeight: 387.47262

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCC(=O)C4=CC=CS4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCC(=O)C4=CC=CS4

InChI

InChI=1S/C20H22N2O4S/c23-16(19-2-1-11-27-19)4-6-20(24)22-9-7-21(8-10-22)13-15-3-5-17-18(12-15)26-14-25-17/h1-3,5,11-12H,4,6-10,13-14H2/p+1