6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate

C64H129NO5 — CID 163299492

IUPAC6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C64H129NO5/c1-5-9-13-17-21-25-27-31-35-43-53-61(51-41-33-29-23-19-15-11-7-3)63(67)69-59-49-39-37-45-55-65(57-47-48-58-66)56-46-38-40-50-60-70-64(68)62(52-42-34-30-24-20-16-12-8-4)54-44-36-32-28-26-22-18-14-10-6-2/h61-63,66-67H,5-60H2,1-4H3
InChIKeyIKDWAVIBXBNCJR-UHFFFAOYSA-N
MW992.74 g/mol
LogP19.98
Rot. Bonds61

About 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate

6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate (PubChem CID 163299492) has the molecular formula C64H129NO5 and a molecular weight of 992.74 g/mol. Its IUPAC name is 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate.

Molecular Properties

Compound Name6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate
PubChem CID163299492
Molecular FormulaC64H129NO5
Molecular Weight992.74 g/mol
Exact Mass991.99
IUPAC Name6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(O)C(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C64H129NO5/c1-5-9-13-17-21-25-27-31-35-43-53-61(51-41-33-29-23-19-15-11-7-3)63(67)69-59-49-39-37-45-55-65(57-47-48-58-66)56-46-38-40-50-60-70-64(68)62(52-42-34-30-24-20-16-12-8-4)54-44-36-32-28-26-22-18-14-10-6-2/h61-63,66-67H,5-60H2,1-4H3
InChIKeyIKDWAVIBXBNCJR-UHFFFAOYSA-N
XLogP19.98
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.74
LogP ≤ 519.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-[9-(2-hexyl-1-hydroxydecoxy)nonyl-(2-hydroxyethyl)amino]nonyl 2-butyldecanoate
CID 142497662
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
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 170743016
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
CID 169121763
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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate?
The IUPAC name of 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate (CID 163299492) is 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate.
What is the SMILES notation for 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate?
The canonical SMILES for 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(O)C(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate?
The InChIKey is IKDWAVIBXBNCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H129NO5/c1-5-9-13-17-21-25-27-31-35-43-53-61(51-41-33-29-23-19-15-11-7-3)63(67)69-59-49-39-37-45-55-65(57-47-48-58-66)56-46-38-40-50-60-70-64(68)62(52-42-34-30-24-20-16-12-8-4)54-44-36-32-28-26-22-18-14-10-6-2/h61-63,66-67H,5-60H2,1-4H3.
What are the key properties of 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate?
6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate has a molecular weight of 992.74 g/mol, XLogP of 19.98, 61 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-decyl-1-hydroxytetradecoxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-decyltetradecanoate is sourced from PubChem (CID 163299492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).