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

Systemtic Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-ethoxyphenyl)octane-1,8-dione dihydrochloride Openeye Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-ethoxyphenyl)octane-1,8-dione dihydrochloride CAS Name: 2,7-bis(1-azepanylmethyl)-1,8-bis(4-ethoxyphenyl)octane-1,8-dione dihydrochloride IUPAC Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-ethoxyphenyl)octane-1,8-dione dihydrochloride Traditional Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(p-phenetyl)octane-1,8-dione dihydrochloride Formula: C38H58Cl2N2O4 MolecularWeight: 677.78412

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCC)CN4CCCCCC4.Cl.Cl

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCCC2)C(=O)C3=CC=C(C=C3)OCC)CN4CCCCCC4.Cl.Cl

InChI

InChI=1S/C38H56N2O4.2ClH/c1-3-43-35-21-17-31(18-22-35)37(41)33(29-39-25-11-5-6-12-26-39)15-9-10-16-34(30-40-27-13-7-8-14-28-40)38(42)32-19-23-36(24-20-32)44-4-2;;/h17-24,33-34H,3-16,25-30H2,1-2H3;2*1H