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

Systemtic Name: 2,5-bis(azepan-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol hydrochloride Openeye Name: 2,5-bis(azepan-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol hydrochloride CAS Name: 2,5-bis(1-azepanylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol hydrochloride IUPAC Name: 2,5-bis(azepan-1-ylmethyl)-1,6-bis(4-pentoxyphenyl)hexane-1,6-diol hydrochloride Traditional Name: 1,6-bis(4-amoxyphenyl)-2,5-bis(azepan-1-ylmethyl)hexane-1,6-diol hydrochloride Formula: C42H69ClN2O4 MolecularWeight: 701.46126

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC=C(C=C1)C(C(CCC(CN2CCCCCC2)C(C3=CC=C(C=C3)OCCCCC)O)CN4CCCCCC4)O.Cl

Isomeric SMILES

CCCCCOC1=CC=C(C=C1)C(C(CCC(CN2CCCCCC2)C(C3=CC=C(C=C3)OCCCCC)O)CN4CCCCCC4)O.Cl

InChI

InChI=1S/C42H68N2O4.ClH/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;1H