2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate

C41H85N2O6P — CID 165195879

IUPAC2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C41H85N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h39-40,44H,3-38,42H2,1-2H3,(H,43,45)(H,46,47)
InChIKeyCIPHHRFZKJTNGC-UHFFFAOYSA-N
MW733.11 g/mol
LogP11.84
Rot. Bonds41

About 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate (PubChem CID 165195879) has the molecular formula C41H85N2O6P and a molecular weight of 733.11 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
PubChem CID165195879
Molecular FormulaC41H85N2O6P
Molecular Weight733.11 g/mol
Exact Mass732.61
IUPAC Name2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C41H85N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h39-40,44H,3-38,42H2,1-2H3,(H,43,45)(H,46,47)
InChIKeyCIPHHRFZKJTNGC-UHFFFAOYSA-N
XLogP11.84
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.11
LogP ≤ 511.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
CID 165289303
2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
CID 165321339
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)tetracosyl] hydrogen phosphate
CID 165242808
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)nonadecyl] hydrogen phosphate
CID 165337298
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511
2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
CID 165219394
2-aminoethyl [2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
CID 165197526
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
CID 165264026
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165251552

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate (CID 165195879) is 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate?
The InChIKey is CIPHHRFZKJTNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h39-40,44H,3-38,42H2,1-2H3,(H,43,45)(H,46,47).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate has a molecular weight of 733.11 g/mol, XLogP of 11.84, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate is sourced from PubChem (CID 165195879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).