bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate

C46H87F3N2O5 — CID 168943879

IUPACbis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCC)CCCCCC)N(CCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C46H87F3N2O5/c1-7-11-15-19-28-40(26-13-9-3)38-55-44(53)33-23-17-21-30-42(51(37-36-50(5)6)43(52)32-25-35-46(47,48)49)31-22-18-24-34-45(54)56-39-41(27-14-10-4)29-20-16-12-8-2/h40-42H,7-39H2,1-6H3
InChIKeyFXINZUWHFBXSAJ-UHFFFAOYSA-N
MW805.20 g/mol
LogP13.02
Rot. Bonds39

About bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate

bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate (PubChem CID 168943879) has the molecular formula C46H87F3N2O5 and a molecular weight of 805.20 g/mol. Its IUPAC name is bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
PubChem CID168943879
Molecular FormulaC46H87F3N2O5
Molecular Weight805.20 g/mol
Exact Mass804.66
IUPAC Namebis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCC)CCCCCC)N(CCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C46H87F3N2O5/c1-7-11-15-19-28-40(26-13-9-3)38-55-44(53)33-23-17-21-30-42(51(37-36-50(5)6)43(52)32-25-35-46(47,48)49)31-22-18-24-34-45(54)56-39-41(27-14-10-4)29-20-16-12-8-2/h40-42H,7-39H2,1-6H3
InChIKeyFXINZUWHFBXSAJ-UHFFFAOYSA-N
XLogP13.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.20
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate (CID 168943879) is bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate is CCCCCCC(CCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCC)CCCCCC)N(CCN(C)C)C(=O)CCCC(F)(F)F.
What is the InChIKey of bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The InChIKey is FXINZUWHFBXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87F3N2O5/c1-7-11-15-19-28-40(26-13-9-3)38-55-44(53)33-23-17-21-30-42(51(37-36-50(5)6)43(52)32-25-35-46(47,48)49)31-22-18-24-34-45(54)56-39-41(27-14-10-4)29-20-16-12-8-2/h40-42H,7-39H2,1-6H3.
What are the key properties of bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate has a molecular weight of 805.20 g/mol, XLogP of 13.02, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate is sourced from PubChem (CID 168943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).