2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione dichloride

Systemtic Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione dichloride Openeye Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione dichloride CAS Name: 2,4-bis(1-azepan-1-iumylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione dichloride IUPAC Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione dichloride Traditional Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(p-phenetyl)pentane-1,5-dione dichloride Formula: C35H52Cl2N2O4 MolecularWeight: 635.70438

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)C(CC(C[NH+]2CCCCCC2)C(=O)C3=CC=C(C=C3)OCC)C[NH+]4CCCCCC4.[Cl-].[Cl-]

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)C(CC(C[NH+]2CCCCCC2)C(=O)C3=CC=C(C=C3)OCC)C[NH+]4CCCCCC4.[Cl-].[Cl-]

InChI

InChI=1S/C35H50N2O4.2ClH/c1-3-40-32-17-13-28(14-18-32)34(38)30(26-36-21-9-5-6-10-22-36)25-31(27-37-23-11-7-8-12-24-37)35(39)29-15-19-33(20-16-29)41-4-2;;/h13-20,30-31H,3-12,21-27H2,1-2H3;2*1H