[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H77N2O6P — CID 138116596

IUPAC[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,30,32,37-38,42H,6-20,22,24-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b23-21-,32-30+
InChIKeyACKRJCMZBGYPGF-FPTQVKTDSA-N
MW701.03 g/mol
LogP9.55
Rot. Bonds35

About [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138116596) has the molecular formula C39H77N2O6P and a molecular weight of 701.03 g/mol. Its IUPAC name is [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138116596
Molecular FormulaC39H77N2O6P
Molecular Weight701.03 g/mol
Exact Mass700.55
IUPAC Name[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,30,32,37-38,42H,6-20,22,24-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b23-21-,32-30+
InChIKeyACKRJCMZBGYPGF-FPTQVKTDSA-N
XLogP9.55
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.03
LogP ≤ 59.55
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)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138198803
[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxypentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138154587
[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138147571
[(E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218584
[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138118329
[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138308778
[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138180667
[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138119867
[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138143658
[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152571
[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931177
[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138259862

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138116596) is [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ACKRJCMZBGYPGF-FPTQVKTDSA-N. The full InChI is InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,30,32,37-38,42H,6-20,22,24-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b23-21-,32-30+.
What are the key properties of [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 701.03 g/mol, XLogP of 9.55, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138116596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).