3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one Openeye Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-isobutoxy-2-methyl-1H-quinolin-4-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one Traditional Name: 6-isobutoxy-2-methyl-3-[(4-piperonylpiperazine-1,4-diium-1-yl)methyl]-4-quinolone Formula: C27H35N3O4+2 MolecularWeight: 465.5845

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(N1)C=CC(=C2)OCC(C)C)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=C(C(=O)C2=C(N1)C=CC(=C2)OCC(C)C)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H33N3O4/c1-18(2)16-32-21-5-6-24-22(13-21)27(31)23(19(3)28-24)15-30-10-8-29(9-11-30)14-20-4-7-25-26(12-20)34-17-33-25/h4-7,12-13,18H,8-11,14-17H2,1-3H3,(H,28,31)/p+2