2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate

C49H101N2O7P — CID 165280394

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H101N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(53)47(45-58-59(55,56)57-43-42-50)51-49(54)44-46(52)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h46-48,52-53H,3-45,50H2,1-2H3,(H,51,54)(H,55,56)
InChIKeyQGMMLEKQELRAOB-UHFFFAOYSA-N
MW861.33 g/mol
LogP13.93
Rot. Bonds49

About 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate (PubChem CID 165280394) has the molecular formula C49H101N2O7P and a molecular weight of 861.33 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate
PubChem CID165280394
Molecular FormulaC49H101N2O7P
Molecular Weight861.33 g/mol
Exact Mass860.73
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H101N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(53)47(45-58-59(55,56)57-43-42-50)51-49(54)44-46(52)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h46-48,52-53H,3-45,50H2,1-2H3,(H,51,54)(H,55,56)
InChIKeyQGMMLEKQELRAOB-UHFFFAOYSA-N
XLogP13.93
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.33
LogP ≤ 513.93
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-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-hydroxyicosanoylamino)tridecyl] hydrogen phosphate
CID 165256424
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)dodecyl] hydrogen phosphate
CID 165335864
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-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate (CID 165280394) is 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate?
The InChIKey is QGMMLEKQELRAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H101N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48(53)47(45-58-59(55,56)57-43-42-50)51-49(54)44-46(52)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h46-48,52-53H,3-45,50H2,1-2H3,(H,51,54)(H,55,56).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate has a molecular weight of 861.33 g/mol, XLogP of 13.93, 49 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-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate is sourced from PubChem (CID 165280394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).