1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(2-chloranyl-7H-purin-6-yl)amino]ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(2-chloranyl-7H-purin-6-yl)amino]ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(2-chloro-7H-purin-6-yl)amino]ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(2-chloro-7H-purin-6-yl)amino]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(2-chloro-7H-purin-6-yl)amino]ethanone Traditional Name: 2-[(2-chloro-7H-purin-6-yl)amino]-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C19H21ClN7O3+ MolecularWeight: 430.86814

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CNC4=NC(=NC5=C4NC=N5)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CNC4=NC(=NC5=C4NC=N5)Cl

InChI

InChI=1S/C19H20ClN7O3/c20-19-24-17(16-18(25-19)23-10-22-16)21-8-15(28)27-5-3-26(4-6-27)9-12-1-2-13-14(7-12)30-11-29-13/h1-2,7,10H,3-6,8-9,11H2,(H2,21,22,23,24,25)/p+1