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

C34H71N2O7P — CID 165211793

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C34H71N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-31(37)29-34(39)36-32(30-43-44(40,41)42-28-27-35)33(38)26-24-22-19-10-8-6-4-2/h31-33,37-38H,3-30,35H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyFTXARVPGEATRQM-UHFFFAOYSA-N
MW650.92 g/mol
LogP8.08
Rot. Bonds34

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

2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate (PubChem CID 165211793) has the molecular formula C34H71N2O7P and a molecular weight of 650.92 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate
PubChem CID165211793
Molecular FormulaC34H71N2O7P
Molecular Weight650.92 g/mol
Exact Mass650.50
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC
InChIInChI=1S/C34H71N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-31(37)29-34(39)36-32(30-43-44(40,41)42-28-27-35)33(38)26-24-22-19-10-8-6-4-2/h31-33,37-38H,3-30,35H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyFTXARVPGEATRQM-UHFFFAOYSA-N
XLogP8.08
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 58.08
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-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-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)dodecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate (CID 165211793) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate?
The InChIKey is FTXARVPGEATRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-31(37)29-34(39)36-32(30-43-44(40,41)42-28-27-35)33(38)26-24-22-19-10-8-6-4-2/h31-33,37-38H,3-30,35H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] hydrogen phosphate has a molecular weight of 650.92 g/mol, XLogP of 8.08, 34 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)dodecyl] hydrogen phosphate is sourced from PubChem (CID 165211793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).