bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate

C61H117F3N2O5 — CID 168943883

IUPACbis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C61H117F3N2O5/c1-7-11-15-19-25-33-43-55(41-31-17-13-9-3)53-70-59(68)48-37-29-23-21-27-35-45-57(66(52-40-51-65(5)6)58(67)47-39-50-61(62,63)64)46-36-28-22-24-30-38-49-60(69)71-54-56(42-32-18-14-10-4)44-34-26-20-16-12-8-2/h55-57H,7-54H2,1-6H3
InChIKeyQBIWSHVERLIYLC-UHFFFAOYSA-N
MW1015.61 g/mol
LogP18.87
Rot. Bonds54

About bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate

bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate (PubChem CID 168943883) has the molecular formula C61H117F3N2O5 and a molecular weight of 1015.61 g/mol. Its IUPAC name is bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate
PubChem CID168943883
Molecular FormulaC61H117F3N2O5
Molecular Weight1015.61 g/mol
Exact Mass1014.89
IUPAC Namebis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C61H117F3N2O5/c1-7-11-15-19-25-33-43-55(41-31-17-13-9-3)53-70-59(68)48-37-29-23-21-27-35-45-57(66(52-40-51-65(5)6)58(67)47-39-50-61(62,63)64)46-36-28-22-24-30-38-49-60(69)71-54-56(42-32-18-14-10-4)44-34-26-20-16-12-8-2/h55-57H,7-54H2,1-6H3
InChIKeyQBIWSHVERLIYLC-UHFFFAOYSA-N
XLogP18.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.61
LogP ≤ 518.87
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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Related Compounds

l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, heptadecyl ester
CID 91745834
l-Leucine, N-methyl-n-pentadecafluorocarbonyl-, octadecyl ester
CID 91745835
Ethyl 2-[4-[acetyl(2,2,2-trifluoroethyl)amino]cyclohexyl]acetate
CID 121438820
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate
CID 156530389
6-[6-(2-Hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
CID 164814048
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate
CID 166530677
Bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate
CID 168943858
Bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
CID 168943861
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
CID 168943865
Bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate
CID 168943868
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate
CID 168943871
Bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
CID 168943877

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
The IUPAC name of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate (CID 168943883) is bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F.
What is the InChIKey of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
The InChIKey is QBIWSHVERLIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117F3N2O5/c1-7-11-15-19-25-33-43-55(41-31-17-13-9-3)53-70-59(68)48-37-29-23-21-27-35-45-57(66(52-40-51-65(5)6)58(67)47-39-50-61(62,63)64)46-36-28-22-24-30-38-49-60(69)71-54-56(42-32-18-14-10-4)44-34-26-20-16-12-8-2/h55-57H,7-54H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate?
bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate has a molecular weight of 1015.61 g/mol, XLogP of 18.87, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate is sourced from PubChem (CID 168943883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).