2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate

C46H93N2O6P — CID 165248891

IUPAC2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,44-45,49H,3-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b39-37+
InChIKeyLLCKLIJLEBFQEN-NHFVQZBWSA-N
MW801.23 g/mol
LogP13.56
Rot. Bonds45

About 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate (PubChem CID 165248891) has the molecular formula C46H93N2O6P and a molecular weight of 801.23 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
PubChem CID165248891
Molecular FormulaC46H93N2O6P
Molecular Weight801.23 g/mol
Exact Mass800.68
IUPAC Name2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,44-45,49H,3-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b39-37+
InChIKeyLLCKLIJLEBFQEN-NHFVQZBWSA-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 [(E)-3-hydroxy-2-(nonadecanoylamino)pentadec-4-enyl] hydrogen phosphate
CID 165261451
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
CID 165182755
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)-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)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate (CID 165248891) is 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate?
The InChIKey is LLCKLIJLEBFQEN-NHFVQZBWSA-N. The full InChI is InChI=1S/C46H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(49)44(43-54-55(51,52)53-42-41-47)48-46(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,39,44-45,49H,3-36,38,40-43,47H2,1-2H3,(H,48,50)(H,51,52)/b39-37+.
What are the key properties of 2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] 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 [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165248891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).