2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol

Systemtic Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol Openeye Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol CAS Name: 2,5-bis(1-azepan-1-iumylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol IUPAC Name: 2,5-bis(azepan-1-ium-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol Traditional Name: 1,6-bis(4-amoxyphenyl)-2,5-bis(azepan-1-ium-1-ylmethyl)hexane-1,6-diol Formula: C42H70N2O4+2 MolecularWeight: 667.0162

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC=C(C=C1)C(C(CCC(C[NH+]2CCCCCC2)C(C3=CC=C(C=C3)OCCCCC)O)C[NH+]4CCCCCC4)O

Isomeric SMILES

CCCCCOC1=CC=C(C=C1)C(C(CCC(C[NH+]2CCCCCC2)C(C3=CC=C(C=C3)OCCCCC)O)C[NH+]4CCCCCC4)O

InChI

InChI=1S/C42H68N2O4/c1-3-5-15-31-47-39-23-19-35(20-24-39)41(45)37(33-43-27-11-7-8-12-28-43)17-18-38(34-44-29-13-9-10-14-30-44)42(46)36-21-25-40(26-22-36)48-32-16-6-4-2/h19-26,37-38,41-42,45-46H,3-18,27-34H2,1-2H3/p+2