2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate

C46H93N2O6P — CID 165196105

IUPAC2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h20,26,44-45,49H,3-19,21-25,27-43,47H2,1-2H3,(H,48,50)(H,51,52)/b26-20-
InChIKeyCJOBCUYRNJVKMP-QOMWVZHYSA-N
MW801.23 g/mol
LogP13.56
Rot. Bonds45

About 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate

2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate (PubChem CID 165196105) has the molecular formula C46H93N2O6P and a molecular weight of 801.23 g/mol. Its IUPAC name is 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
PubChem CID165196105
Molecular FormulaC46H93N2O6P
Molecular Weight801.23 g/mol
Exact Mass800.68
IUPAC Name2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h20,26,44-45,49H,3-19,21-25,27-43,47H2,1-2H3,(H,48,50)(H,51,52)/b26-20-
InChIKeyCJOBCUYRNJVKMP-QOMWVZHYSA-N
XLogP13.56
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.23
LogP ≤ 513.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadecyl] hydrogen phosphate
CID 165328082
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexacosyl] hydrogen phosphate
CID 165238787
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetradecyl] hydrogen phosphate
CID 165251552
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tridecyl] hydrogen phosphate
CID 165248501
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxypentacosyl] hydrogen phosphate
CID 165264026
2-aminoethyl [2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytridecyl] hydrogen phosphate
CID 165291716
2-aminoethyl [2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
CID 165191722
2-aminoethyl [3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]heptadecyl] hydrogen phosphate
CID 165208232
2-aminoethyl [2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxynonadecyl] hydrogen phosphate
CID 165258344
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)-heptadec-9-enoyl]amino]-3-hydroxytetracosyl] hydrogen phosphate
CID 165209909

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate (CID 165196105) is 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate?
The InChIKey is CJOBCUYRNJVKMP-QOMWVZHYSA-N. The full InChI is InChI=1S/C46H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h20,26,44-45,49H,3-19,21-25,27-43,47H2,1-2H3,(H,48,50)(H,51,52)/b26-20-.
What are the key properties of 2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate?
2-aminoethyl [3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate has a molecular weight of 801.23 g/mol, XLogP of 13.56, 45 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-[[(Z)-nonadec-9-enoyl]amino]pentacosyl] hydrogen phosphate is sourced from PubChem (CID 165196105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).