2-aminodocosane-1,3,4-triol

C22H47NO3 — CID 73238284

IUPAC2-aminodocosane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(O)C(N)CO
InChIInChI=1S/C22H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)22(26)20(23)19-24/h20-22,24-26H,2-19,23H2,1H3
InChIKeyAXTDXTXGBCSUKI-UHFFFAOYSA-N
MW373.62 g/mol
LogP4.68
Rot. Bonds20

About 2-aminodocosane-1,3,4-triol

2-aminodocosane-1,3,4-triol (PubChem CID 73238284) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is 2-aminodocosane-1,3,4-triol.

Molecular Properties

Compound Name2-aminodocosane-1,3,4-triol
PubChem CID73238284
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC Name2-aminodocosane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(O)C(N)CO
InChIInChI=1S/C22H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)22(26)20(23)19-24/h20-22,24-26H,2-19,23H2,1H3
InChIKeyAXTDXTXGBCSUKI-UHFFFAOYSA-N
XLogP4.68
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
CID 57184518
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
13-aminoheptacosan-12-ol
CID 118194809
2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid
CID 73034018
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 175410541
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210

Frequently Asked Questions

What is the IUPAC name of 2-aminodocosane-1,3,4-triol?
The IUPAC name of 2-aminodocosane-1,3,4-triol (CID 73238284) is 2-aminodocosane-1,3,4-triol.
What is the SMILES notation for 2-aminodocosane-1,3,4-triol?
The canonical SMILES for 2-aminodocosane-1,3,4-triol is CCCCCCCCCCCCCCCCCCC(O)C(O)C(N)CO.
What is the InChIKey of 2-aminodocosane-1,3,4-triol?
The InChIKey is AXTDXTXGBCSUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)22(26)20(23)19-24/h20-22,24-26H,2-19,23H2,1H3.
What are the key properties of 2-aminodocosane-1,3,4-triol?
2-aminodocosane-1,3,4-triol has a molecular weight of 373.62 g/mol, XLogP of 4.68, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminodocosane-1,3,4-triol is sourced from PubChem (CID 73238284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).