6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate

C41H83NO4 — CID 166805449

IUPAC6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC
InChIInChI=1S/C41H83NO4/c1-4-6-8-10-12-14-15-17-19-25-33-40(32-24-18-16-13-11-9-7-5-2)41(44)46-39-31-23-21-27-35-42(36-28-29-37-43)34-26-20-22-30-38-45-3/h40,43H,4-39H2,1-3H3
InChIKeyQVZKATTYGZOIGG-UHFFFAOYSA-N
MW654.12 g/mol
LogP11.83
Rot. Bonds39

About 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate

6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate (PubChem CID 166805449) has the molecular formula C41H83NO4 and a molecular weight of 654.12 g/mol. Its IUPAC name is 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate.

Molecular Properties

Compound Name6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
PubChem CID166805449
Molecular FormulaC41H83NO4
Molecular Weight654.12 g/mol
Exact Mass653.63
IUPAC Name6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC
InChIInChI=1S/C41H83NO4/c1-4-6-8-10-12-14-15-17-19-25-33-40(32-24-18-16-13-11-9-7-5-2)41(44)46-39-31-23-21-27-35-42(36-28-29-37-43)34-26-20-22-30-38-45-3/h40,43H,4-39H2,1-3H3
InChIKeyQVZKATTYGZOIGG-UHFFFAOYSA-N
XLogP11.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
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
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
2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
CID 153333316
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
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate?
The IUPAC name of 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate (CID 166805449) is 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate.
What is the SMILES notation for 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate?
The canonical SMILES for 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC.
What is the InChIKey of 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate?
The InChIKey is QVZKATTYGZOIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO4/c1-4-6-8-10-12-14-15-17-19-25-33-40(32-24-18-16-13-11-9-7-5-2)41(44)46-39-31-23-21-27-35-42(36-28-29-37-43)34-26-20-22-30-38-45-3/h40,43H,4-39H2,1-3H3.
What are the key properties of 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate?
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate has a molecular weight of 654.12 g/mol, XLogP of 11.83, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate is sourced from PubChem (CID 166805449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).