2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate

C42H85N2O6P — CID 165182755

IUPAC2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H85N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,40-41,45H,3-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b35-33+
InChIKeyAIHULVAOOTXPPG-LAPDZXRHSA-N
MW745.12 g/mol
LogP12.00
Rot. Bonds41

About 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate (PubChem CID 165182755) has the molecular formula C42H85N2O6P and a molecular weight of 745.12 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
PubChem CID165182755
Molecular FormulaC42H85N2O6P
Molecular Weight745.12 g/mol
Exact Mass744.61
IUPAC Name2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H85N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,40-41,45H,3-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b35-33+
InChIKeyAIHULVAOOTXPPG-LAPDZXRHSA-N
XLogP12.00
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.12
LogP ≤ 512.00
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

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CID 165261451
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)hexadec-4-enyl] hydrogen phosphate
CID 70699009
2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
CID 70699006
2-aminoethyl [(E)-2-(docosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165327909
2-aminoethyl [(E)-2-(dodecanoylamino)-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165250820
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165248891
2-aminoethyl [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] hydrogen phosphate
CID 165277444
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
CID 165225300

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate (CID 165182755) is 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate is CCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate?
The InChIKey is AIHULVAOOTXPPG-LAPDZXRHSA-N. The full InChI is InChI=1S/C42H85N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h33,35,40-41,45H,3-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b35-33+.
What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate has a molecular weight of 745.12 g/mol, XLogP of 12.00, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165182755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).