[(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

C61H107N2O6P — CID 164502934

IUPAC[(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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30-31,33,35,39,41,45,47,52,54,59-60,64H,6-7,9,11-13,15,17-19,21,23-25,27,29,32,34,36-38,40,42-44,46,48-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/b10-8-,16-14-,22-20-,28-26-,31-30-,35-33-,41-39-,47-45-,54-52+
InChIKeyZLBMSXVDAUKKKH-JEXPXYFPSA-N
MW995.51 g/mol
LogP16.57
Rot. Bonds50

About [(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

[(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 (PubChem CID 164502934) has the molecular formula C61H107N2O6P and a molecular weight of 995.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164502934
Molecular FormulaC61H107N2O6P
Molecular Weight995.51 g/mol
Exact Mass994.79
IUPAC Name[(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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30-31,33,35,39,41,45,47,52,54,59-60,64H,6-7,9,11-13,15,17-19,21,23-25,27,29,32,34,36-38,40,42-44,46,48-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/b10-8-,16-14-,22-20-,28-26-,31-30-,35-33-,41-39-,47-45-,54-52+
InChIKeyZLBMSXVDAUKKKH-JEXPXYFPSA-N
XLogP16.57
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.51
LogP ≤ 516.57
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-[[(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 with MolForge

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Related Compounds

[(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-[[(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
[(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-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138203966
[(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-[[(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)-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-[[(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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\CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is ZLBMSXVDAUKKKH-JEXPXYFPSA-N. The full InChI is InChI=1S/C61H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30-31,33,35,39,41,45,47,52,54,59-60,64H,6-7,9,11-13,15,17-19,21,23-25,27,29,32,34,36-38,40,42-44,46,48-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/b10-8-,16-14-,22-20-,28-26-,31-30-,35-33-,41-39-,47-45-,54-52+.
What are the key properties of [(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?
[(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 has a molecular weight of 995.51 g/mol, XLogP of 16.57, 50 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164502934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).