bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate

C55H105F3N2O5 — CID 168943865

IUPACbis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C55H105F3N2O5/c1-7-11-15-19-21-27-37-49(35-25-17-13-9-3)47-64-53(62)42-31-23-29-39-51(60(46-34-45-59(5)6)52(61)41-33-44-55(56,57)58)40-30-24-32-43-54(63)65-48-50(36-26-18-14-10-4)38-28-22-20-16-12-8-2/h49-51H,7-48H2,1-6H3
InChIKeyCFARLFAKFFPDEO-UHFFFAOYSA-N
MW931.45 g/mol
LogP16.53
Rot. Bonds48

About bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate

bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate (PubChem CID 168943865) has the molecular formula C55H105F3N2O5 and a molecular weight of 931.45 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
PubChem CID168943865
Molecular FormulaC55H105F3N2O5
Molecular Weight931.45 g/mol
Exact Mass930.80
IUPAC Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C55H105F3N2O5/c1-7-11-15-19-21-27-37-49(35-25-17-13-9-3)47-64-53(62)42-31-23-29-39-51(60(46-34-45-59(5)6)52(61)41-33-44-55(56,57)58)40-30-24-32-43-54(63)65-48-50(36-26-18-14-10-4)38-28-22-20-16-12-8-2/h49-51H,7-48H2,1-6H3
InChIKeyCFARLFAKFFPDEO-UHFFFAOYSA-N
XLogP16.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.45
LogP ≤ 516.53
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-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
Bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
CID 168943879

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate (CID 168943865) is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F.
What is the InChIKey of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The InChIKey is CFARLFAKFFPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H105F3N2O5/c1-7-11-15-19-21-27-37-49(35-25-17-13-9-3)47-64-53(62)42-31-23-29-39-51(60(46-34-45-59(5)6)52(61)41-33-44-55(56,57)58)40-30-24-32-43-54(63)65-48-50(36-26-18-14-10-4)38-28-22-20-16-12-8-2/h49-51H,7-48H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate has a molecular weight of 931.45 g/mol, XLogP of 16.53, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate is sourced from PubChem (CID 168943865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).