2-(pentacosylamino)ethane-1,1-diol

C27H57NO2 — CID 87068456

IUPAC2-(pentacosylamino)ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCNCC(O)O
InChIInChI=1S/C27H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(29)30/h27-30H,2-26H2,1H3
InChIKeyABCPEEZEAZWVSJ-UHFFFAOYSA-N
MW427.76 g/mol
LogP7.88
Rot. Bonds26

About 2-(pentacosylamino)ethane-1,1-diol

2-(pentacosylamino)ethane-1,1-diol (PubChem CID 87068456) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is 2-(pentacosylamino)ethane-1,1-diol.

Molecular Properties

Compound Name2-(pentacosylamino)ethane-1,1-diol
PubChem CID87068456
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Name2-(pentacosylamino)ethane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCNCC(O)O
InChIInChI=1S/C27H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(29)30/h27-30H,2-26H2,1H3
InChIKeyABCPEEZEAZWVSJ-UHFFFAOYSA-N
XLogP7.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 57.88
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

2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
2-[[(Z)-octadec-9-enyl]amino]ethane-1,1-diol
CID 134360654
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
ethyl hydrogen sulfate;2-(icosylamino)ethane-1,1-diol
CID 175316321
1-(octadecylamino)butan-2-ol
CID 174541083
1-(pentylamino)propan-2-ol
CID 3016247
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787

Frequently Asked Questions

What is the IUPAC name of 2-(pentacosylamino)ethane-1,1-diol?
The IUPAC name of 2-(pentacosylamino)ethane-1,1-diol (CID 87068456) is 2-(pentacosylamino)ethane-1,1-diol.
What is the SMILES notation for 2-(pentacosylamino)ethane-1,1-diol?
The canonical SMILES for 2-(pentacosylamino)ethane-1,1-diol is CCCCCCCCCCCCCCCCCCCCCCCCCNCC(O)O.
What is the InChIKey of 2-(pentacosylamino)ethane-1,1-diol?
The InChIKey is ABCPEEZEAZWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-26-27(29)30/h27-30H,2-26H2,1H3.
What are the key properties of 2-(pentacosylamino)ethane-1,1-diol?
2-(pentacosylamino)ethane-1,1-diol has a molecular weight of 427.76 g/mol, XLogP of 7.88, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentacosylamino)ethane-1,1-diol is sourced from PubChem (CID 87068456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).