1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol

C24H51NO3 — CID 19694610

IUPAC1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol
SMILESCCCCCCCCCC(C)(O)CCCCCCCCCC(O)CNCCO
InChIInChI=1S/C24H51NO3/c1-3-4-5-6-9-12-15-18-24(2,28)19-16-13-10-7-8-11-14-17-23(27)22-25-20-21-26/h23,25-28H,3-22H2,1-2H3
InChIKeyNKCJVHIQWFMHMM-UHFFFAOYSA-N
MW401.68 g/mol
LogP5.33
Rot. Bonds22

About 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol

1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol (PubChem CID 19694610) has the molecular formula C24H51NO3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol
PubChem CID19694610
Molecular FormulaC24H51NO3
Molecular Weight401.68 g/mol
Exact Mass401.39
IUPAC Name1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol
SMILESCCCCCCCCCC(C)(O)CCCCCCCCCC(O)CNCCO
InChIInChI=1S/C24H51NO3/c1-3-4-5-6-9-12-15-18-24(2,28)19-16-13-10-7-8-11-14-17-23(27)22-25-20-21-26/h23,25-28H,3-22H2,1-2H3
InChIKeyNKCJVHIQWFMHMM-UHFFFAOYSA-N
XLogP5.33
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol?
The IUPAC name of 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol (CID 19694610) is 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol.
What is the SMILES notation for 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol?
The canonical SMILES for 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol is CCCCCCCCCC(C)(O)CCCCCCCCCC(O)CNCCO.
What is the InChIKey of 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol?
The InChIKey is NKCJVHIQWFMHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51NO3/c1-3-4-5-6-9-12-15-18-24(2,28)19-16-13-10-7-8-11-14-17-23(27)22-25-20-21-26/h23,25-28H,3-22H2,1-2H3.
What are the key properties of 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol?
1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol has a molecular weight of 401.68 g/mol, XLogP of 5.33, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-12-methylhenicosane-2,12-diol is sourced from PubChem (CID 19694610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).