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

Systemtic Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione dichloride Openeye Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione dichloride CAS Name: 2,4-bis(1-azepan-1-iumylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione dichloride IUPAC Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione dichloride Traditional Name: 2,4-bis(azepan-1-ium-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione dichloride Formula: C33H48Cl2N2O4 MolecularWeight: 607.65122

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(=O)C(CC(C[NH+]2CCCCCC2)C(=O)C3=CC=C(C=C3)OC)C[NH+]4CCCCCC4.[Cl-].[Cl-]

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)C(CC(C[NH+]2CCCCCC2)C(=O)C3=CC=C(C=C3)OC)C[NH+]4CCCCCC4.[Cl-].[Cl-]

InChI

InChI=1S/C33H46N2O4.2ClH/c1-38-30-15-11-26(12-16-30)32(36)28(24-34-19-7-3-4-8-20-34)23-29(25-35-21-9-5-6-10-22-35)33(37)27-13-17-31(39-2)18-14-27;;/h11-18,28-29H,3-10,19-25H2,1-2H3;2*1H