3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]butyl]-5,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione dichloride

Systemtic Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]butyl]-5,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione dichloride Openeye Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]butyl]-5,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione dichloride CAS Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]butyl]-5,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione dichloride IUPAC Name: 3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]butyl]-5,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione dichloride Traditional Name: 5,8,8-trimethyl-3-[4-(4-piperonylpiperazine-1,4-diium-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-quinone dichloride Formula: C26H39Cl2N3O4 MolecularWeight: 528.51156

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2CCC1(C(=O)N(C2=O)CCCC[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C)C.[Cl-].[Cl-]

Isomeric SMILES

CC1(C2CCC1(C(=O)N(C2=O)CCCC[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C)C.[Cl-].[Cl-]

InChI

InChI=1S/C26H37N3O4.2ClH/c1-25(2)20-8-9-26(25,3)24(31)29(23(20)30)11-5-4-10-27-12-14-28(15-13-27)17-19-6-7-21-22(16-19)33-18-32-21;;/h6-7,16,20H,4-5,8-15,17-18H2,1-3H3;2*1H