7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate

C65H129NO5 — CID 170734685

IUPAC7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C65H129NO5/c1-5-9-13-17-21-25-27-31-36-44-54-62(52-42-34-29-23-19-15-11-7-3)64(68)70-60-50-40-33-38-46-56-66(58-48-49-59-67)57-47-39-41-51-61-71-65(69)63(53-43-35-30-24-20-16-12-8-4)55-45-37-32-28-26-22-18-14-10-6-2/h62-63,67H,5-61H2,1-4H3
InChIKeyGBDFXFXJFCNIJK-UHFFFAOYSA-N
MW1004.75 g/mol
LogP20.57
Rot. Bonds61

About 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate

7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate (PubChem CID 170734685) has the molecular formula C65H129NO5 and a molecular weight of 1004.75 g/mol. Its IUPAC name is 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate.

Molecular Properties

Compound Name7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
PubChem CID170734685
Molecular FormulaC65H129NO5
Molecular Weight1004.75 g/mol
Exact Mass1003.99
IUPAC Name7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C65H129NO5/c1-5-9-13-17-21-25-27-31-36-44-54-62(52-42-34-29-23-19-15-11-7-3)64(68)70-60-50-40-33-38-46-56-66(58-48-49-59-67)57-47-39-41-51-61-71-65(69)63(53-43-35-30-24-20-16-12-8-4)55-45-37-32-28-26-22-18-14-10-6-2/h62-63,67H,5-61H2,1-4H3
InChIKeyGBDFXFXJFCNIJK-UHFFFAOYSA-N
XLogP20.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.75
LogP ≤ 520.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl-[6-(3-octyltridec-1-en-2-yloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 156751276
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439

Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate?
The IUPAC name of 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate (CID 170734685) is 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate.
What is the SMILES notation for 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate?
The canonical SMILES for 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate?
The InChIKey is GBDFXFXJFCNIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H129NO5/c1-5-9-13-17-21-25-27-31-36-44-54-62(52-42-34-29-23-19-15-11-7-3)64(68)70-60-50-40-33-38-46-56-66(58-48-49-59-67)57-47-39-41-51-61-71-65(69)63(53-43-35-30-24-20-16-12-8-4)55-45-37-32-28-26-22-18-14-10-6-2/h62-63,67H,5-61H2,1-4H3.
What are the key properties of 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate?
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate has a molecular weight of 1004.75 g/mol, XLogP of 20.57, 61 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate is sourced from PubChem (CID 170734685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).