2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate

C38H79N2O7P — CID 165269281

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H79N2O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(42)36(34-47-48(44,45)46-32-31-39)40-38(43)33-35(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,41-42H,3-34,39H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyOOMJHXQUCSPYDV-UHFFFAOYSA-N
MW707.03 g/mol
LogP9.64
Rot. Bonds38

About 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate (PubChem CID 165269281) has the molecular formula C38H79N2O7P and a molecular weight of 707.03 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate
PubChem CID165269281
Molecular FormulaC38H79N2O7P
Molecular Weight707.03 g/mol
Exact Mass706.56
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H79N2O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(42)36(34-47-48(44,45)46-32-31-39)40-38(43)33-35(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,41-42H,3-34,39H2,1-2H3,(H,40,43)(H,44,45)
InChIKeyOOMJHXQUCSPYDV-UHFFFAOYSA-N
XLogP9.64
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 59.64
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-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-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate (CID 165269281) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate?
The InChIKey is OOMJHXQUCSPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79N2O7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-37(42)36(34-47-48(44,45)46-32-31-39)40-38(43)33-35(41)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,41-42H,3-34,39H2,1-2H3,(H,40,43)(H,44,45).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate has a molecular weight of 707.03 g/mol, XLogP of 9.64, 38 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-hydroxyheptadecanoylamino)nonadecyl] hydrogen phosphate is sourced from PubChem (CID 165269281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).