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

C44H91N2O6P — CID 165219394

IUPAC2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h42-43,47H,3-41,45H2,1-2H3,(H,46,48)(H,49,50)
InChIKeyGYFCRXNEHQCOAN-UHFFFAOYSA-N
MW775.19 g/mol
LogP13.01
Rot. Bonds44

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

2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate (PubChem CID 165219394) has the molecular formula C44H91N2O6P and a molecular weight of 775.19 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
PubChem CID165219394
Molecular FormulaC44H91N2O6P
Molecular Weight775.19 g/mol
Exact Mass774.66
IUPAC Name2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h42-43,47H,3-41,45H2,1-2H3,(H,46,48)(H,49,50)
InChIKeyGYFCRXNEHQCOAN-UHFFFAOYSA-N
XLogP13.01
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 513.01
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-(tricosanoylamino)hexadecyl] hydrogen phosphate
CID 165195879
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)nonadecyl] hydrogen phosphate
CID 165337298
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511
2-aminoethyl [2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165311875
2-aminoethyl [3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] hydrogen phosphate
CID 165335036
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
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 [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
CID 165196105

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate (CID 165219394) is 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate?
The InChIKey is GYFCRXNEHQCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h42-43,47H,3-41,45H2,1-2H3,(H,46,48)(H,49,50).
What are the key properties of 2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-(nonadecanoylamino)tricosyl] hydrogen phosphate has a molecular weight of 775.19 g/mol, XLogP of 13.01, 44 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-(nonadecanoylamino)tricosyl] hydrogen phosphate is sourced from PubChem (CID 165219394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).