3-(pentacosylamino)propane-1,1-diol

C28H59NO2 — CID 87068583

IUPAC3-(pentacosylamino)propane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCNCCC(O)O
InChIInChI=1S/C28H59NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-27-25-28(30)31/h28-31H,2-27H2,1H3
InChIKeyOKEZEXUIIKJSBC-UHFFFAOYSA-N
MW441.79 g/mol
LogP8.27
Rot. Bonds27

About 3-(pentacosylamino)propane-1,1-diol

3-(pentacosylamino)propane-1,1-diol (PubChem CID 87068583) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is 3-(pentacosylamino)propane-1,1-diol.

Molecular Properties

Compound Name3-(pentacosylamino)propane-1,1-diol
PubChem CID87068583
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC Name3-(pentacosylamino)propane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCNCCC(O)O
InChIInChI=1S/C28H59NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-27-25-28(30)31/h28-31H,2-27H2,1H3
InChIKeyOKEZEXUIIKJSBC-UHFFFAOYSA-N
XLogP8.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(nonadecylamino)propane-1,1-diol;hydrochloride
CID 173363692
3-(dodecylamino)propane-1,1-diol;hydrochloride
CID 173003690
1-(3,3-dihydroxypropylamino)heptadecan-4-one
CID 87068209
(7R)-18-(heptadecylamino)octadecan-7-ol
CID 88529231
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
N-(3-methylbutyl)heptan-1-amine
CID 22348867

Frequently Asked Questions

What is the IUPAC name of 3-(pentacosylamino)propane-1,1-diol?
The IUPAC name of 3-(pentacosylamino)propane-1,1-diol (CID 87068583) is 3-(pentacosylamino)propane-1,1-diol.
What is the SMILES notation for 3-(pentacosylamino)propane-1,1-diol?
The canonical SMILES for 3-(pentacosylamino)propane-1,1-diol is CCCCCCCCCCCCCCCCCCCCCCCCCNCCC(O)O.
What is the InChIKey of 3-(pentacosylamino)propane-1,1-diol?
The InChIKey is OKEZEXUIIKJSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-27-25-28(30)31/h28-31H,2-27H2,1H3.
What are the key properties of 3-(pentacosylamino)propane-1,1-diol?
3-(pentacosylamino)propane-1,1-diol has a molecular weight of 441.79 g/mol, XLogP of 8.27, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentacosylamino)propane-1,1-diol is sourced from PubChem (CID 87068583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).