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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(5-chloranylthiophen-2-yl)butane-1,4-dione Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(5-chloro-2-thienyl)butane-1,4-dione CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-(5-chloro-2-thiophenyl)butane-1,4-dione IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione Traditional Name: 1-(5-chloro-2-thienyl)-4-(4-piperonylpiperazin-4-ium-1-yl)butane-1,4-dione Formula: C20H22ClN2O4S+ MolecularWeight: 421.91768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCC(=O)C4=CC=C(S4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCC(=O)C4=CC=C(S4)Cl

InChI

InChI=1S/C20H21ClN2O4S/c21-19-5-4-18(28-19)15(24)2-6-20(25)23-9-7-22(8-10-23)12-14-1-3-16-17(11-14)27-13-26-16/h1,3-5,11H,2,6-10,12-13H2/p+1