3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol

C36H75NO2 — CID 23169302

IUPAC3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(CCO)NC(CCO)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(31-33-38)37-36(32-34-39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3
InChIKeySZAJNXHIYPBTCB-UHFFFAOYSA-N
MW554.00 g/mol
LogP11.04
Rot. Bonds34

About 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol

3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol (PubChem CID 23169302) has the molecular formula C36H75NO2 and a molecular weight of 554.00 g/mol. Its IUPAC name is 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol.

Molecular Properties

Compound Name3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol
PubChem CID23169302
Molecular FormulaC36H75NO2
Molecular Weight554.00 g/mol
Exact Mass553.58
IUPAC Name3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(CCO)NC(CCO)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(31-33-38)37-36(32-34-39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-39H,3-34H2,1-2H3
InChIKeySZAJNXHIYPBTCB-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

3-(methylamino)nonan-1-ol
CID 65235222
3-(propylamino)dodecan-1-ol
CID 114078400
N-nonan-5-ylnonan-5-amine
CID 86205180
(2R)-2-(undecan-6-ylamino)propan-1-ol
CID 114987067
N-propan-2-ylheptadecan-5-amine
CID 79412665
3-(methylamino)heptan-1-ol
CID 13033821
N-propan-2-yltridecan-5-amine
CID 79413155
N-propan-2-yldodecan-5-amine
CID 79412905
2-(2-hydroxyethylamino)hexadecan-1-ol
CID 87123579
3-(octadecylamino)pentane-1,5-diol;hydrochloride
CID 173050552
3-[3-(dimethylamino)propylamino]dodecan-1-ol
CID 169107448
3-octyltridecan-1-ol
CID 13109029

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol?
The IUPAC name of 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol (CID 23169302) is 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol.
What is the SMILES notation for 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol?
The canonical SMILES for 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol is CCCCCCCCCCCCCCCC(CCO)NC(CCO)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol?
The InChIKey is SZAJNXHIYPBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(31-33-38)37-36(32-34-39)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 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol?
3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-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 3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol is sourced from PubChem (CID 23169302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).