2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol

C60H122N2O3 — CID 169317582

IUPAC2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCC(CN(CCO)CCN(CC(CCCCCCCCCCCCCCCC)OCCCCCCCC)C1CCC1)OCCCCCCCC
InChIInChI=1S/C60H122N2O3/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-41-48-59(64-54-43-39-19-15-11-7-3)56-61(52-53-63)50-51-62(58-46-45-47-58)57-60(65-55-44-40-20-16-12-8-4)49-42-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h58-60,63H,5-57H2,1-4H3
InChIKeyXVHSRVLMOHIFGQ-UHFFFAOYSA-N
MW919.65 g/mol
LogP18.37
Rot. Bonds56

About 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol

2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol (PubChem CID 169317582) has the molecular formula C60H122N2O3 and a molecular weight of 919.65 g/mol. Its IUPAC name is 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol.

Molecular Properties

Compound Name2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol
PubChem CID169317582
Molecular FormulaC60H122N2O3
Molecular Weight919.65 g/mol
Exact Mass918.95
IUPAC Name2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCCC(CN(CCO)CCN(CC(CCCCCCCCCCCCCCCC)OCCCCCCCC)C1CCC1)OCCCCCCCC
InChIInChI=1S/C60H122N2O3/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-41-48-59(64-54-43-39-19-15-11-7-3)56-61(52-53-63)50-51-62(58-46-45-47-58)57-60(65-55-44-40-20-16-12-8-4)49-42-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h58-60,63H,5-57H2,1-4H3
InChIKeyXVHSRVLMOHIFGQ-UHFFFAOYSA-N
XLogP18.37
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds56
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.65
LogP ≤ 518.37
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

decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
CID 168857997
2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol
CID 168857916
2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
CID 168858081
2-[2-[2,3-di(tetradecoxy)propyl-[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol
CID 176739700
2-dodecoxytridecan-1-ol
CID 23171962
2-tetradecoxydecan-1-ol
CID 155667265
5-docosan-5-yloxypentan-1-ol
CID 139884775
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
2-[cyclopentyl(octyl)amino]ethanol
CID 62015443
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol?
The IUPAC name of 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol (CID 169317582) is 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol.
What is the SMILES notation for 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol?
The canonical SMILES for 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol is CCCCCCCCCCCCCCCCC(CN(CCO)CCN(CC(CCCCCCCCCCCCCCCC)OCCCCCCCC)C1CCC1)OCCCCCCCC.
What is the InChIKey of 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol?
The InChIKey is XVHSRVLMOHIFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H122N2O3/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-41-48-59(64-54-43-39-19-15-11-7-3)56-61(52-53-63)50-51-62(58-46-45-47-58)57-60(65-55-44-40-20-16-12-8-4)49-42-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h58-60,63H,5-57H2,1-4H3.
What are the key properties of 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol?
2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol has a molecular weight of 919.65 g/mol, XLogP of 18.37, 56 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclobutyl(2-octoxyoctadecyl)amino]ethyl-(2-octoxyoctadecyl)amino]ethanol is sourced from PubChem (CID 169317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).