2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione dihydrochloride

Systemtic Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione dihydrochloride Openeye Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione dihydrochloride CAS Name: 2,7-bis(1-azepanylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione dihydrochloride IUPAC Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione dihydrochloride Traditional Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-butoxyphenyl)octane-1,8-dione dihydrochloride Formula: C42H66Cl2N2O4 MolecularWeight: 733.89044

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCCC)CN4CCCCCC4.Cl.Cl

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCCC)CN4CCCCCC4.Cl.Cl

InChI

InChI=1S/C42H64N2O4.2ClH/c1-3-5-31-47-39-23-19-35(20-24-39)41(45)37(33-43-27-13-7-8-14-28-43)17-11-12-18-38(34-44-29-15-9-10-16-30-44)42(46)36-21-25-40(26-22-36)48-32-6-4-2;;/h19-26,37-38H,3-18,27-34H2,1-2H3;2*1H