(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-pentan-1-one

Systemtic Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-pentan-1-one Openeye Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-pentan-1-one CAS Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-methyl-1-pentanone IUPAC Name: (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylpentan-1-one Traditional Name: (2S)-2-methyl-1-(4-piperonylpiperazin-4-ium-1-yl)pentan-1-one Formula: C18H27N2O3+ MolecularWeight: 319.41858

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

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

InChI

InChI=1S/C18H26N2O3/c1-3-4-14(2)18(21)20-9-7-19(8-10-20)12-15-5-6-16-17(11-15)23-13-22-16/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3/p+1/t14-/m0/s1