[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C59H97N2O6P — CID 164510121

IUPAC[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCC
InChIInChI=1S/C59H97N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-59(63)60-57(58(62)52-50-48-11-9-7-2)56-67-68(64,65)66-55-54-61(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,50,52,57-58,62H,6-7,9,11-12,15,18,21,24,27,30,33,36,39,42-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,52-50+
InChIKeyZZCLMXSKHVQKAA-YLDBBAJGSA-N
MW961.41 g/mol
LogP15.12
Rot. Bonds45

About [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164510121) has the molecular formula C59H97N2O6P and a molecular weight of 961.41 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164510121
Molecular FormulaC59H97N2O6P
Molecular Weight961.41 g/mol
Exact Mass960.71
IUPAC Name[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCC
InChIInChI=1S/C59H97N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-59(63)60-57(58(62)52-50-48-11-9-7-2)56-67-68(64,65)66-55-54-61(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,50,52,57-58,62H,6-7,9,11-12,15,18,21,24,27,30,33,36,39,42-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,52-50+
InChIKeyZZCLMXSKHVQKAA-YLDBBAJGSA-N
XLogP15.12
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.41
LogP ≤ 515.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]hexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502934
[(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508811
[(E,2S,3R)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165415662
[(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138230238
[(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502914
[(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500283
[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508612
[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506618
[(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164509994
[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138215469
[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138203966
[(4E,8E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500207

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164510121) is [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCC.
What is the InChIKey of [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZZCLMXSKHVQKAA-YLDBBAJGSA-N. The full InChI is InChI=1S/C59H97N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-59(63)60-57(58(62)52-50-48-11-9-7-2)56-67-68(64,65)66-55-54-61(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,50,52,57-58,62H,6-7,9,11-12,15,18,21,24,27,30,33,36,39,42-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,52-50+.
What are the key properties of [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 961.41 g/mol, XLogP of 15.12, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164510121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).