2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate

C43H87N2O6P — CID 165255094

IUPAC2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-44)45-43(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h34,36,41-42,46H,3-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b36-34+
InChIKeyMJPRTDPWRWNQKR-JMUUFCRMSA-N
MW759.15 g/mol
LogP12.39
Rot. Bonds42

About 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate (PubChem CID 165255094) has the molecular formula C43H87N2O6P and a molecular weight of 759.15 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
PubChem CID165255094
Molecular FormulaC43H87N2O6P
Molecular Weight759.15 g/mol
Exact Mass758.63
IUPAC Name2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-44)45-43(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h34,36,41-42,46H,3-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b36-34+
InChIKeyMJPRTDPWRWNQKR-JMUUFCRMSA-N
XLogP12.39
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.15
LogP ≤ 512.39
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)-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)-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)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate (CID 165255094) is 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate?
The InChIKey is MJPRTDPWRWNQKR-JMUUFCRMSA-N. The full InChI is InChI=1S/C43H87N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-44)45-43(47)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h34,36,41-42,46H,3-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b36-34+.
What are the key properties of 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate has a molecular weight of 759.15 g/mol, XLogP of 12.39, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165255094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).