2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate

C35H73N2O7P — CID 165256424

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCC
InChIInChI=1S/C35H73N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32(38)30-35(40)37-33(31-44-45(41,42)43-29-28-36)34(39)27-25-23-21-12-10-8-6-4-2/h32-34,38-39H,3-31,36H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyMPCMYOQYTYLWHY-UHFFFAOYSA-N
MW664.95 g/mol
LogP8.47
Rot. Bonds35

About 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate (PubChem CID 165256424) has the molecular formula C35H73N2O7P and a molecular weight of 664.95 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
PubChem CID165256424
Molecular FormulaC35H73N2O7P
Molecular Weight664.95 g/mol
Exact Mass664.52
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCC
InChIInChI=1S/C35H73N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32(38)30-35(40)37-33(31-44-45(41,42)43-29-28-36)34(39)27-25-23-21-12-10-8-6-4-2/h32-34,38-39H,3-31,36H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyMPCMYOQYTYLWHY-UHFFFAOYSA-N
XLogP8.47
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.95
LogP ≤ 58.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate
CID 165211793
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)octadecyl] hydrogen phosphate
CID 165286069
2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)hexadecyl] hydrogen phosphate
CID 165246306
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate
CID 165261630
2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate
CID 165269281
2-aminoethyl [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] hydrogen phosphate
CID 165215622
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate
CID 165237311
2-aminoethyl [3-hydroxy-2-(3-hydroxydodecanoylamino)hexadecyl] hydrogen phosphate
CID 165277208
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate
CID 165291117
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate
CID 165335864
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate
CID 165280394
2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate
CID 165281207

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate (CID 165256424) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate?
The InChIKey is MPCMYOQYTYLWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-32(38)30-35(40)37-33(31-44-45(41,42)43-29-28-36)34(39)27-25-23-21-12-10-8-6-4-2/h32-34,38-39H,3-31,36H2,1-2H3,(H,37,40)(H,41,42).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate has a molecular weight of 664.95 g/mol, XLogP of 8.47, 35 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate is sourced from PubChem (CID 165256424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).