2,7-bis(azepan-1-ium-1-ylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione

Systemtic Name: 2,7-bis(azepan-1-ium-1-ylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione Openeye Name: 2,7-bis(azepan-1-ium-1-ylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione CAS Name: 2,7-bis(1-azepan-1-iumylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione IUPAC Name: 2,7-bis(azepan-1-ium-1-ylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione Traditional Name: 2,7-bis(azepan-1-ium-1-ylmethyl)-1,8-bis(4-methoxyphenyl)octane-1,8-dione Formula: C36H54N2O4+2 MolecularWeight: 578.82496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C36H52N2O4/c1-41-33-19-15-29(16-20-33)35(39)31(27-37-23-9-3-4-10-24-37)13-7-8-14-32(28-38-25-11-5-6-12-26-38)36(40)30-17-21-34(42-2)22-18-30/h15-22,31-32H,3-14,23-28H2,1-2H3/p+2