2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate

C41H85N2O7P — CID 165261630

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCC
InChIInChI=1S/C41H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-40(45)39(37-50-51(47,48)49-35-34-42)43-41(46)36-38(44)32-30-28-26-24-22-14-12-10-8-6-4-2/h38-40,44-45H,3-37,42H2,1-2H3,(H,43,46)(H,47,48)
InChIKeyNJUBJHSISYMTHM-UHFFFAOYSA-N
MW749.11 g/mol
LogP10.81
Rot. Bonds41

About 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate (PubChem CID 165261630) has the molecular formula C41H85N2O7P and a molecular weight of 749.11 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate
PubChem CID165261630
Molecular FormulaC41H85N2O7P
Molecular Weight749.11 g/mol
Exact Mass748.61
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCC
InChIInChI=1S/C41H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-40(45)39(37-50-51(47,48)49-35-34-42)43-41(46)36-38(44)32-30-28-26-24-22-14-12-10-8-6-4-2/h38-40,44-45H,3-37,42H2,1-2H3,(H,43,46)(H,47,48)
InChIKeyNJUBJHSISYMTHM-UHFFFAOYSA-N
XLogP10.81
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.11
LogP ≤ 510.81
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-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-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate (CID 165261630) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate?
The InChIKey is NJUBJHSISYMTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-40(45)39(37-50-51(47,48)49-35-34-42)43-41(46)36-38(44)32-30-28-26-24-22-14-12-10-8-6-4-2/h38-40,44-45H,3-37,42H2,1-2H3,(H,43,46)(H,47,48).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate has a molecular weight of 749.11 g/mol, XLogP of 10.81, 41 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-hydroxyhexadecanoylamino)tricosyl] hydrogen phosphate is sourced from PubChem (CID 165261630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).