2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate

C43H81N2O6P — CID 165196700

IUPAC2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate
SMILESCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C43H81N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-44)45-43(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,22-23,26,28,34,36,41-42,46H,3-11,13,15-21,24-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b14-12-,23-22+,28-26+,36-34+
InChIKeyCLVMCNZKBANJQZ-NRWJBBRNSA-N
MW753.10 g/mol
LogP11.72
Rot. Bonds39

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165196700) has the molecular formula C43H81N2O6P and a molecular weight of 753.10 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate
PubChem CID165196700
Molecular FormulaC43H81N2O6P
Molecular Weight753.10 g/mol
Exact Mass752.58
IUPAC Name2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate
SMILESCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C43H81N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-44)45-43(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,22-23,26,28,34,36,41-42,46H,3-11,13,15-21,24-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b14-12-,23-22+,28-26+,36-34+
InChIKeyCLVMCNZKBANJQZ-NRWJBBRNSA-N
XLogP11.72
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.10
LogP ≤ 511.72
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 [(4E,8E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165313515
2-aminoethyl [(4E,8E)-2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165258893
2-aminoethyl [(4E,8E)-2-(hexadecanoylamino)-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165284852
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
CID 165181800
2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
CID 165213989
2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate
CID 165314572
2-aminoethyl [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165192514
2-aminoethyl [(4E,8E)-2-(dodecanoylamino)-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165191704
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165223725
2-aminoethyl [(4E,8E)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
CID 165181006
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165254463
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
CID 165272020

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate (CID 165196700) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate is CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate?
The InChIKey is CLVMCNZKBANJQZ-NRWJBBRNSA-N. The full InChI is InChI=1S/C43H81N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-44)45-43(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h12,14,22-23,26,28,34,36,41-42,46H,3-11,13,15-21,24-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b14-12-,23-22+,28-26+,36-34+.
What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 753.10 g/mol, XLogP of 11.72, 39 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165196700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).