6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate

C52H103NO6 — CID 176762745

IUPAC6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCOCCO
InChIInChI=1S/C52H103NO6/c1-5-9-13-17-20-21-24-32-40-50(39-31-23-19-15-11-7-3)52(56)59-46-36-28-26-34-42-53(43-47-57-48-44-54)41-33-25-27-35-45-58-51(55)49(37-29-16-12-8-4)38-30-22-18-14-10-6-2/h49-50,54H,5-48H2,1-4H3
InChIKeyMKVYRCSEFCGHSZ-UHFFFAOYSA-N
MW838.40 g/mol
LogP14.74
Rot. Bonds49

About 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate

6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate (PubChem CID 176762745) has the molecular formula C52H103NO6 and a molecular weight of 838.40 g/mol. Its IUPAC name is 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate
PubChem CID176762745
Molecular FormulaC52H103NO6
Molecular Weight838.40 g/mol
Exact Mass837.78
IUPAC Name6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCOCCO
InChIInChI=1S/C52H103NO6/c1-5-9-13-17-20-21-24-32-40-50(39-31-23-19-15-11-7-3)52(56)59-46-36-28-26-34-42-53(43-47-57-48-44-54)41-33-25-27-35-45-58-51(55)49(37-29-16-12-8-4)38-30-22-18-14-10-6-2/h49-50,54H,5-48H2,1-4H3
InChIKeyMKVYRCSEFCGHSZ-UHFFFAOYSA-N
XLogP14.74
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.40
LogP ≤ 514.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
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
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate
CID 170389646
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate?
The IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate (CID 176762745) is 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate?
The canonical SMILES for 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCOCCO.
What is the InChIKey of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate?
The InChIKey is MKVYRCSEFCGHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103NO6/c1-5-9-13-17-20-21-24-32-40-50(39-31-23-19-15-11-7-3)52(56)59-46-36-28-26-34-42-53(43-47-57-48-44-54)41-33-25-27-35-45-58-51(55)49(37-29-16-12-8-4)38-30-22-18-14-10-6-2/h49-50,54H,5-48H2,1-4H3.
What are the key properties of 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate?
6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate has a molecular weight of 838.40 g/mol, XLogP of 14.74, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate is sourced from PubChem (CID 176762745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).