2-amino-2-docosylpropane-1,3-diol

C25H53NO2 — CID 10810970

IUPAC2-amino-2-docosylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(N)(CO)CO
InChIInChI=1S/C25H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26,23-27)24-28/h27-28H,2-24,26H2,1H3
InChIKeySVAYKBVJDSGPBE-UHFFFAOYSA-N
MW399.70 g/mol
LogP6.88
Rot. Bonds23

About 2-amino-2-docosylpropane-1,3-diol

2-amino-2-docosylpropane-1,3-diol (PubChem CID 10810970) has the molecular formula C25H53NO2 and a molecular weight of 399.70 g/mol. Its IUPAC name is 2-amino-2-docosylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-docosylpropane-1,3-diol
PubChem CID10810970
Molecular FormulaC25H53NO2
Molecular Weight399.70 g/mol
Exact Mass399.41
IUPAC Name2-amino-2-docosylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(N)(CO)CO
InChIInChI=1S/C25H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26,23-27)24-28/h27-28H,2-24,26H2,1H3
InChIKeySVAYKBVJDSGPBE-UHFFFAOYSA-N
XLogP6.88
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-docosylpropane-1,3-diol?
The IUPAC name of 2-amino-2-docosylpropane-1,3-diol (CID 10810970) is 2-amino-2-docosylpropane-1,3-diol.
What is the SMILES notation for 2-amino-2-docosylpropane-1,3-diol?
The canonical SMILES for 2-amino-2-docosylpropane-1,3-diol is CCCCCCCCCCCCCCCCCCCCCCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-docosylpropane-1,3-diol?
The InChIKey is SVAYKBVJDSGPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26,23-27)24-28/h27-28H,2-24,26H2,1H3.
What are the key properties of 2-amino-2-docosylpropane-1,3-diol?
2-amino-2-docosylpropane-1,3-diol has a molecular weight of 399.70 g/mol, XLogP of 6.88, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-docosylpropane-1,3-diol is sourced from PubChem (CID 10810970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).