2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate

C54H111N2O7P — CID 165237311

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(57)49-54(59)56-52(50-63-64(60,61)62-48-47-55)53(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,57-58H,3-50,55H2,1-2H3,(H,56,59)(H,60,61)
InChIKeyJRANMERURFFLEK-UHFFFAOYSA-N
MW931.46 g/mol
LogP15.88
Rot. Bonds54

About 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate (PubChem CID 165237311) has the molecular formula C54H111N2O7P and a molecular weight of 931.46 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate
PubChem CID165237311
Molecular FormulaC54H111N2O7P
Molecular Weight931.46 g/mol
Exact Mass930.81
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H111N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(57)49-54(59)56-52(50-63-64(60,61)62-48-47-55)53(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,57-58H,3-50,55H2,1-2H3,(H,56,59)(H,60,61)
InChIKeyJRANMERURFFLEK-UHFFFAOYSA-N
XLogP15.88
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.46
LogP ≤ 515.88
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'}

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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-hydroxydodecanoylamino)hexadecyl] hydrogen phosphate
CID 165277208
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)dodecyl] hydrogen phosphate
CID 165291117
2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
CID 165256424
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-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate (CID 165237311) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate?
The InChIKey is JRANMERURFFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(57)49-54(59)56-52(50-63-64(60,61)62-48-47-55)53(58)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-53,57-58H,3-50,55H2,1-2H3,(H,56,59)(H,60,61).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate has a molecular weight of 931.46 g/mol, XLogP of 15.88, 54 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-hydroxyhexacosanoylamino)hexacosyl] hydrogen phosphate is sourced from PubChem (CID 165237311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).