1-(2-hydroxyoctadecylamino)octadecan-2-ol

C36H75NO2 — CID 87182048

IUPAC1-(2-hydroxyoctadecylamino)octadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CNCC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)33-37-34-36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3
InChIKeyYIBWHZHNWCCVRM-UHFFFAOYSA-N
MW554.00 g/mol
LogP11.04
Rot. Bonds34

About 1-(2-hydroxyoctadecylamino)octadecan-2-ol

1-(2-hydroxyoctadecylamino)octadecan-2-ol (PubChem CID 87182048) has the molecular formula C36H75NO2 and a molecular weight of 554.00 g/mol. Its IUPAC name is 1-(2-hydroxyoctadecylamino)octadecan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyoctadecylamino)octadecan-2-ol
PubChem CID87182048
Molecular FormulaC36H75NO2
Molecular Weight554.00 g/mol
Exact Mass553.58
IUPAC Name1-(2-hydroxyoctadecylamino)octadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)CNCC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)33-37-34-36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3
InChIKeyYIBWHZHNWCCVRM-UHFFFAOYSA-N
XLogP11.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 511.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[[(2R)-2-hydroxydodecyl]amino]ethylamino]dodecan-2-ol
CID 25129899
1-(ethylamino)octan-2-ol
CID 62774096
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
1-[2-[2-[2-(2-hydroxytetradecylamino)ethylamino]ethylamino]ethylamino]tetradecan-2-ol
CID 46200429
1-(propylamino)hexadecan-2-ol
CID 88695975
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
1-[[2-hydroxy-3-(2-hydroxypentylamino)propyl]amino]hexan-2-ol
CID 90097006
1-(methylamino)tetradecan-2-ol
CID 18332301
1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
CID 162485170
1-[2-(2-aminoethylamino)ethylamino]tetradecan-2-ol
CID 20527041

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyoctadecylamino)octadecan-2-ol?
The IUPAC name of 1-(2-hydroxyoctadecylamino)octadecan-2-ol (CID 87182048) is 1-(2-hydroxyoctadecylamino)octadecan-2-ol.
What is the SMILES notation for 1-(2-hydroxyoctadecylamino)octadecan-2-ol?
The canonical SMILES for 1-(2-hydroxyoctadecylamino)octadecan-2-ol is CCCCCCCCCCCCCCCCC(O)CNCC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-hydroxyoctadecylamino)octadecan-2-ol?
The InChIKey is YIBWHZHNWCCVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(38)33-37-34-36(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3.
What are the key properties of 1-(2-hydroxyoctadecylamino)octadecan-2-ol?
1-(2-hydroxyoctadecylamino)octadecan-2-ol has a molecular weight of 554.00 g/mol, XLogP of 11.04, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyoctadecylamino)octadecan-2-ol is sourced from PubChem (CID 87182048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).