6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate

C47H93NO5 — CID 177206570

IUPAC6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCO)C[C@H](C)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-10-14-18-20-26-35-44(33-24-16-12-8-3)46(50)52-40-30-23-22-29-37-48(38-39-49)42-43(5)32-28-31-41-53-47(51)45(34-25-17-13-9-4)36-27-21-19-15-11-7-2/h43-45,49H,6-42H2,1-5H3/t43-,44?,45?/m1/s1
InChIKeyQYAVCLMAMMEECV-ZLPZTZTFSA-N
MW752.26 g/mol
LogP13.41
Rot. Bonds42

About 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate

6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate (PubChem CID 177206570) has the molecular formula C47H93NO5 and a molecular weight of 752.26 g/mol. Its IUPAC name is 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
PubChem CID177206570
Molecular FormulaC47H93NO5
Molecular Weight752.26 g/mol
Exact Mass751.71
IUPAC Name6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCO)C[C@H](C)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-10-14-18-20-26-35-44(33-24-16-12-8-3)46(50)52-40-30-23-22-29-37-48(38-39-49)42-43(5)32-28-31-41-53-47(51)45(34-25-17-13-9-4)36-27-21-19-15-11-7-2/h43-45,49H,6-42H2,1-5H3/t43-,44?,45?/m1/s1
InChIKeyQYAVCLMAMMEECV-ZLPZTZTFSA-N
XLogP13.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 513.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
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-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
CID 167418919
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate (CID 177206570) is 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCO)C[C@H](C)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is QYAVCLMAMMEECV-ZLPZTZTFSA-N. The full InChI is InChI=1S/C47H93NO5/c1-6-10-14-18-20-26-35-44(33-24-16-12-8-3)46(50)52-40-30-23-22-29-37-48(38-39-49)42-43(5)32-28-31-41-53-47(51)45(34-25-17-13-9-4)36-27-21-19-15-11-7-2/h43-45,49H,6-42H2,1-5H3/t43-,44?,45?/m1/s1.
What are the key properties of 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate?
6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 752.26 g/mol, XLogP of 13.41, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 177206570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).