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

C45H93N2O7P — CID 165281207

IUPAC2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H93N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-44(49)43(41-54-55(51,52)53-39-38-46)47-45(50)40-42(48)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h42-44,48-49H,3-41,46H2,1-2H3,(H,47,50)(H,51,52)
InChIKeyQJQUVWAQNBPOPA-UHFFFAOYSA-N
MW805.22 g/mol
LogP12.37
Rot. Bonds45

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

2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate (PubChem CID 165281207) has the molecular formula C45H93N2O7P and a molecular weight of 805.22 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate
PubChem CID165281207
Molecular FormulaC45H93N2O7P
Molecular Weight805.22 g/mol
Exact Mass804.67
IUPAC Name2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H93N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-44(49)43(41-54-55(51,52)53-39-38-46)47-45(50)40-42(48)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h42-44,48-49H,3-41,46H2,1-2H3,(H,47,50)(H,51,52)
InChIKeyQJQUVWAQNBPOPA-UHFFFAOYSA-N
XLogP12.37
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.22
LogP ≤ 512.37
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-hydroxydocosanoylamino)pentacosyl] hydrogen phosphate
CID 165280394

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate (CID 165281207) is 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate?
The InChIKey is QJQUVWAQNBPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-44(49)43(41-54-55(51,52)53-39-38-46)47-45(50)40-42(48)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h42-44,48-49H,3-41,46H2,1-2H3,(H,47,50)(H,51,52).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(3-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate has a molecular weight of 805.22 g/mol, XLogP of 12.37, 45 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-hydroxyoctadecanoylamino)pentacosyl] hydrogen phosphate is sourced from PubChem (CID 165281207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).