1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-phenoxy-butan-1-one

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-phenoxy-butan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-phenoxy-butan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-phenoxy-1-butanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-phenoxybutan-1-one Traditional Name: 4-phenoxy-1-(4-piperonylpiperazin-4-ium-1-yl)butan-1-one Formula: C22H27N2O4+ MolecularWeight: 383.46078

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCCOC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCCOC4=CC=CC=C4

InChI

InChI=1S/C22H26N2O4/c25-22(7-4-14-26-19-5-2-1-3-6-19)24-12-10-23(11-13-24)16-18-8-9-20-21(15-18)28-17-27-20/h1-3,5-6,8-9,15H,4,7,10-14,16-17H2/p+1