6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate

C48H92F3NO4 — CID 164814048

IUPAC6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C48H92F3NO4/c1-5-9-13-17-19-27-36-44(34-25-15-11-7-3)46(53)55-42-31-23-21-29-39-52(41-33-38-48(49,50)51)40-30-22-24-32-43-56-47(54)45(35-26-16-12-8-4)37-28-20-18-14-10-6-2/h44-45H,5-43H2,1-4H3
InChIKeyLPMAHTVQXOUMKE-UHFFFAOYSA-N
MW804.26 g/mol
LogP15.51
Rot. Bonds43

About 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate

6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate (PubChem CID 164814048) has the molecular formula C48H92F3NO4 and a molecular weight of 804.26 g/mol. Its IUPAC name is 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
PubChem CID164814048
Molecular FormulaC48H92F3NO4
Molecular Weight804.26 g/mol
Exact Mass803.70
IUPAC Name6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(F)(F)F
InChIInChI=1S/C48H92F3NO4/c1-5-9-13-17-19-27-36-44(34-25-15-11-7-3)46(53)55-42-31-23-21-29-39-52(41-33-38-48(49,50)51)40-30-22-24-32-43-56-47(54)45(35-26-16-12-8-4)37-28-20-18-14-10-6-2/h44-45H,5-43H2,1-4H3
InChIKeyLPMAHTVQXOUMKE-UHFFFAOYSA-N
XLogP15.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.26
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate (CID 164814048) is 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCC(F)(F)F.
What is the InChIKey of 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is LPMAHTVQXOUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92F3NO4/c1-5-9-13-17-19-27-36-44(34-25-15-11-7-3)46(53)55-42-31-23-21-29-39-52(41-33-38-48(49,50)51)40-30-22-24-32-43-56-47(54)45(35-26-16-12-8-4)37-28-20-18-14-10-6-2/h44-45H,5-43H2,1-4H3.
What are the key properties of 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate?
6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 804.26 g/mol, XLogP of 15.51, 43 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecanoyloxy)hexyl-(4,4,4-trifluorobutyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 164814048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).