formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol

C42H89NO4 — CID 170755330

IUPACformic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
SMILESCCCCCCCCCCCCCCN(CCO)CCCCCCCC(CCCCCCCC)CCCCCCCC.CO.O=CO
InChIInChI=1S/C40H83NO.CH2O2.CH4O/c1-4-7-10-13-16-17-18-19-20-21-26-31-36-41(38-39-42)37-32-27-22-25-30-35-40(33-28-23-14-11-8-5-2)34-29-24-15-12-9-6-3;2-1-3;1-2/h40,42H,4-39H2,1-3H3;1H,(H,2,3);2H,1H3
InChIKeyRWFQATKZUBIBJO-UHFFFAOYSA-N
MW672.18 g/mol
LogP12.75
Rot. Bonds37

About formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol

formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol (PubChem CID 170755330) has the molecular formula C42H89NO4 and a molecular weight of 672.18 g/mol. Its IUPAC name is formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol.

Molecular Properties

Compound Nameformic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
PubChem CID170755330
Molecular FormulaC42H89NO4
Molecular Weight672.18 g/mol
Exact Mass671.68
IUPAC Nameformic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
SMILESCCCCCCCCCCCCCCN(CCO)CCCCCCCC(CCCCCCCC)CCCCCCCC.CO.O=CO
InChIInChI=1S/C40H83NO.CH2O2.CH4O/c1-4-7-10-13-16-17-18-19-20-21-26-31-36-41(38-39-42)37-32-27-22-25-30-35-40(33-28-23-14-11-8-5-2)34-29-24-15-12-9-6-3;2-1-3;1-2/h40,42H,4-39H2,1-3H3;1H,(H,2,3);2H,1H3
InChIKeyRWFQATKZUBIBJO-UHFFFAOYSA-N
XLogP12.75
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.18
LogP ≤ 512.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
CID 145342433
formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
CID 176570935
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
8-[2-hydroxyethyl(8-octylhexadecyl)amino]-N-methyl-N-nonyloctanamide
CID 170755316
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
CID 170754802

Frequently Asked Questions

What is the IUPAC name of formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol?
The IUPAC name of formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol (CID 170755330) is formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol.
What is the SMILES notation for formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol?
The canonical SMILES for formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol is CCCCCCCCCCCCCCN(CCO)CCCCCCCC(CCCCCCCC)CCCCCCCC.CO.O=CO.
What is the InChIKey of formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol?
The InChIKey is RWFQATKZUBIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO.CH2O2.CH4O/c1-4-7-10-13-16-17-18-19-20-21-26-31-36-41(38-39-42)37-32-27-22-25-30-35-40(33-28-23-14-11-8-5-2)34-29-24-15-12-9-6-3;2-1-3;1-2/h40,42H,4-39H2,1-3H3;1H,(H,2,3);2H,1H3.
What are the key properties of formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol?
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol has a molecular weight of 672.18 g/mol, XLogP of 12.75, 37 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol is sourced from PubChem (CID 170755330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).