7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate

C52H104N2O6 — CID 172572343

IUPAC7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCN(CCO)CCN(CCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H104N2O6/c1-5-9-13-17-21-29-37-49(35-27-15-11-7-3)51(57)59-47-33-25-19-23-31-39-53(43-45-55)41-42-54(44-46-56)40-32-24-20-26-34-48-60-52(58)50(36-28-16-12-8-4)38-30-22-18-14-10-6-2/h49-50,55-56H,5-48H2,1-4H3
InChIKeyQWLJTWHOQLUCOF-UHFFFAOYSA-N
MW853.41 g/mol
LogP13.24
Rot. Bonds49

About 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate

7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate (PubChem CID 172572343) has the molecular formula C52H104N2O6 and a molecular weight of 853.41 g/mol. Its IUPAC name is 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate.

Molecular Properties

Compound Name7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
PubChem CID172572343
Molecular FormulaC52H104N2O6
Molecular Weight853.41 g/mol
Exact Mass852.79
IUPAC Name7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCN(CCO)CCN(CCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H104N2O6/c1-5-9-13-17-21-29-37-49(35-27-15-11-7-3)51(57)59-47-33-25-19-23-31-39-53(43-45-55)41-42-54(44-46-56)40-32-24-20-26-34-48-60-52(58)50(36-28-16-12-8-4)38-30-22-18-14-10-6-2/h49-50,55-56H,5-48H2,1-4H3
InChIKeyQWLJTWHOQLUCOF-UHFFFAOYSA-N
XLogP13.24
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.41
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-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
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
6-[[(2R)-6-(2-hexyldecanoyloxy)-2-methylhexyl]-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
CID 177206570

Frequently Asked Questions

What is the IUPAC name of 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate?
The IUPAC name of 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate (CID 172572343) is 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate.
What is the SMILES notation for 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate?
The canonical SMILES for 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCN(CCO)CCN(CCO)CCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate?
The InChIKey is QWLJTWHOQLUCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104N2O6/c1-5-9-13-17-21-29-37-49(35-27-15-11-7-3)51(57)59-47-33-25-19-23-31-39-53(43-45-55)41-42-54(44-46-56)40-32-24-20-26-34-48-60-52(58)50(36-28-16-12-8-4)38-30-22-18-14-10-6-2/h49-50,55-56H,5-48H2,1-4H3.
What are the key properties of 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate?
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate has a molecular weight of 853.41 g/mol, XLogP of 13.24, 49 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate is sourced from PubChem (CID 172572343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).