2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione

Systemtic Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione Openeye Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione CAS Name: 2,5-bis(1-azepan-1-iumylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione IUPAC Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione Traditional Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-propoxyphenyl)hexane-1,6-dione Formula: C38H58N2O4+2 MolecularWeight: 606.87812

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=CC=C(C=C1)C(=O)C(CCC(C[NH+]2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCC)C[NH+]4CCCCCC4

Isomeric SMILES

CCCOC1=CC=C(C=C1)C(=O)C(CCC(C[NH+]2CCCCCC2)C(=O)C3=CC=C(C=C3)OCCC)C[NH+]4CCCCCC4

InChI

InChI=1S/C38H56N2O4/c1-3-27-43-35-19-15-31(16-20-35)37(41)33(29-39-23-9-5-6-10-24-39)13-14-34(30-40-25-11-7-8-12-26-40)38(42)32-17-21-36(22-18-32)44-28-4-2/h15-22,33-34H,3-14,23-30H2,1-2H3/p+2