2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid

C41H86N2O3 — CID 145342433

IUPAC2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
SMILESCCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)CCCCCCCCCCCC.O=CO
InChIInChI=1S/C40H84N2O.CH2O2/c1-4-7-10-13-16-19-22-25-28-31-34-41(35-32-29-26-23-20-17-14-11-8-5-2)37-38-42(39-40-43)36-33-30-27-24-21-18-15-12-9-6-3;2-1-3/h43H,4-40H2,1-3H3;1H,(H,2,3)
InChIKeyASDUAEOYDLBNTH-UHFFFAOYSA-N
MW655.15 g/mol
LogP12.05
Rot. Bonds38

About 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid

2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid (PubChem CID 145342433) has the molecular formula C41H86N2O3 and a molecular weight of 655.15 g/mol. Its IUPAC name is 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid.

Molecular Properties

Compound Name2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
PubChem CID145342433
Molecular FormulaC41H86N2O3
Molecular Weight655.15 g/mol
Exact Mass654.66
IUPAC Name2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
SMILESCCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)CCCCCCCCCCCC.O=CO
InChIInChI=1S/C40H84N2O.CH2O2/c1-4-7-10-13-16-19-22-25-28-31-34-41(35-32-29-26-23-20-17-14-11-8-5-2)37-38-42(39-40-43)36-33-30-27-24-21-18-15-12-9-6-3;2-1-3/h43H,4-40H2,1-3H3;1H,(H,2,3)
InChIKeyASDUAEOYDLBNTH-UHFFFAOYSA-N
XLogP12.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.15
LogP ≤ 512.05
H-Bond Donors ≤ 52
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-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
2-[octadecyl(propyl)amino]ethanol
CID 151447456
2-[hexadecyl(propyl)amino]ethanol
CID 18346925
2-[3-[bis(2-hydroxyethyl)amino]propyl-hexadecylamino]ethanol;dihydrofluoride
CID 166791794
4-(didodecylamino)butan-1-ol;2-(didodecylamino)ethanol;3-(didodecylamino)propan-1-ol;2-[di(nonyl)amino]ethanol
CID 158988297
ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
CID 176570765

Frequently Asked Questions

What is the IUPAC name of 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid?
The IUPAC name of 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid (CID 145342433) is 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid.
What is the SMILES notation for 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid?
The canonical SMILES for 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid is CCCCCCCCCCCCN(CCO)CCN(CCCCCCCCCCCC)CCCCCCCCCCCC.O=CO.
What is the InChIKey of 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid?
The InChIKey is ASDUAEOYDLBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N2O.CH2O2/c1-4-7-10-13-16-19-22-25-28-31-34-41(35-32-29-26-23-20-17-14-11-8-5-2)37-38-42(39-40-43)36-33-30-27-24-21-18-15-12-9-6-3;2-1-3/h43H,4-40H2,1-3H3;1H,(H,2,3).
What are the key properties of 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid?
2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid has a molecular weight of 655.15 g/mol, XLogP of 12.05, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid is sourced from PubChem (CID 145342433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).