2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol

C38H75NO2 — CID 54274440

IUPAC2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
SMILESCCCCCCCCC=CCCCCCCC(CO)CNCC(CO)CCCCCCC=CCCCCCCCC
InChIInChI=1S/C38H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(35-40)33-39-34-38(36-41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-41H,3-16,21-36H2,1-2H3
InChIKeyRMKQBIJDIKXWKW-UHFFFAOYSA-N
MW578.02 g/mol
LogP11.09
Rot. Bonds34

About 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol

2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol (PubChem CID 54274440) has the molecular formula C38H75NO2 and a molecular weight of 578.02 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
PubChem CID54274440
Molecular FormulaC38H75NO2
Molecular Weight578.02 g/mol
Exact Mass577.58
IUPAC Name2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol
SMILESCCCCCCCCC=CCCCCCCC(CO)CNCC(CO)CCCCCCC=CCCCCCCCC
InChIInChI=1S/C38H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(35-40)33-39-34-38(36-41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-41H,3-16,21-36H2,1-2H3
InChIKeyRMKQBIJDIKXWKW-UHFFFAOYSA-N
XLogP11.09
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-14-(prop-2-enylamino)tetradecan-1-ol
CID 101801960
3-(17-Aminoheptadec-8-enyl)pentane-1,5-diol
CID 53431059
(7R)-18-(octadec-9-enylamino)octadec-9-en-7-ol
CID 53644720
3-Heptadec-8-enyl-3-(methylamino)pentane-1,5-diol
CID 54053798
3-[[2-(2-Hydroxypropan-2-yl)octadec-9-enylamino]methyl]-2-methylnonadec-10-en-2-ol
CID 54353200
3-(Aminomethyl)nonadec-10-en-1-ol
CID 54391773
3-Amino-4-hexadec-7-enylhexane-1,6-diol
CID 57070237
3-Ethyl-2-icos-11-en-3-yl-2-(methylamino)icos-11-en-1-ol
CID 57269663
3-[[8-[(1R)-6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58581946
3-[[8-[6-[(Z)-10-amino-10-hydroxydec-1-enyl]-4,5-dihexylcyclohex-2-en-1-yl]-1-hydroxyoctyl]amino]propyl-trimethylazanium
CID 58823253
(4-Pentyl-1,2,3,6-tetrahydropyridin-3-yl)methanol
CID 70034791
1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
CID 70886588

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol?
The IUPAC name of 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol (CID 54274440) is 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol.
What is the SMILES notation for 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol?
The canonical SMILES for 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol is CCCCCCCCC=CCCCCCCC(CO)CNCC(CO)CCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol?
The InChIKey is RMKQBIJDIKXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(35-40)33-39-34-38(36-41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-41H,3-16,21-36H2,1-2H3.
What are the key properties of 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol?
2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol has a molecular weight of 578.02 g/mol, XLogP of 11.09, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)octadec-9-enylamino]methyl]octadec-9-en-1-ol is sourced from PubChem (CID 54274440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).