2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C39H79NO7P+ — CID 165183891

IUPAC2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
InChIInChI=1S/C39H78NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-44-36-38(47-39(41)32-9-7-2)37-46-48(42,43)45-35-33-40(3,4)5/h17-18,38H,6-16,19-37H2,1-5H3/p+1/b18-17-
InChIKeyAMXDLGUBIABAOE-ZCXUNETKSA-O
MW705.04 g/mol
LogP11.10
Rot. Bonds37

About 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165183891) has the molecular formula C39H79NO7P+ and a molecular weight of 705.04 g/mol. Its IUPAC name is 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165183891
Molecular FormulaC39H79NO7P+
Molecular Weight705.04 g/mol
Exact Mass704.56
IUPAC Name2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
InChIInChI=1S/C39H78NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-44-36-38(47-39(41)32-9-7-2)37-46-48(42,43)45-35-33-40(3,4)5/h17-18,38H,6-16,19-37H2,1-5H3/p+1/b18-17-
InChIKeyAMXDLGUBIABAOE-ZCXUNETKSA-O
XLogP11.10
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 511.10
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[hydroxy-[2-pentanoyloxy-3-[(Z)-tetradec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138120070
2-[[3-[(Z)-heptadec-9-enoxy]-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165257289
2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313890
2-[[3-[(Z)-docos-13-enoxy]-2-heptacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165222805
2-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138311375
2-[[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165233072
2-[[2-docosanoyloxy-3-[(Z)-docos-13-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201824
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tricosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165307611
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165238616
2-[hydroxy-[2-[(Z)-nonadec-9-enoyl]oxy-3-nonoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165310192
2-[[2-heptacosanoyloxy-3-[(Z)-heptadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165225874
2-[[3-dodecoxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165201783

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165183891) is 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC.
What is the InChIKey of 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AMXDLGUBIABAOE-ZCXUNETKSA-O. The full InChI is InChI=1S/C39H78NO7P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-44-36-38(47-39(41)32-9-7-2)37-46-48(42,43)45-35-33-40(3,4)5/h17-18,38H,6-16,19-37H2,1-5H3/p+1/b18-17-.
What are the key properties of 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 705.04 g/mol, XLogP of 11.10, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z)-hexacos-15-enoxy]-2-pentanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165183891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).