(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one

Systemtic Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one Openeye Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one CAS Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-phenoxy-1-butanone IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one Traditional Name: (2R)-2-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:

CCC(C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)OC4=CC=CC=C4

Isomeric SMILES

CC[C@H](C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)OC4=CC=CC=C4

InChI

InChI=1S/C22H26N2O4/c1-2-19(28-18-6-4-3-5-7-18)22(25)24-12-10-23(11-13-24)15-17-8-9-20-21(14-17)27-16-26-20/h3-9,14,19H,2,10-13,15-16H2,1H3/p+1/t19-/m1/s1