2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C47H95NO7P+ — CID 165238616

IUPAC2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H94NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-17-15-13-11-9-7-2/h21-22,46H,6-20,23-45H2,1-5H3/p+1/b22-21-
InChIKeyJWGIDNPSFTVRIW-DQRAZIAOSA-O
MW817.25 g/mol
LogP14.22
Rot. Bonds45

About 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165238616) has the molecular formula C47H95NO7P+ and a molecular weight of 817.25 g/mol. Its IUPAC name is 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165238616
Molecular FormulaC47H95NO7P+
Molecular Weight817.25 g/mol
Exact Mass816.68
IUPAC Name2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H94NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-17-15-13-11-9-7-2/h21-22,46H,6-20,23-45H2,1-5H3/p+1/b22-21-
InChIKeyJWGIDNPSFTVRIW-DQRAZIAOSA-O
XLogP14.22
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 514.22
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-[[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-[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
2-[[(2R)-3-heptadecoxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313914
2-[[3-decoxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165267916

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165238616) is 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JWGIDNPSFTVRIW-DQRAZIAOSA-O. The full InChI is InChI=1S/C47H94NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48(3,4)5)44-52-42-39-37-35-33-31-17-15-13-11-9-7-2/h21-22,46H,6-20,23-45H2,1-5H3/p+1/b22-21-.
What are the key properties of 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 817.25 g/mol, XLogP of 14.22, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-hexacos-15-enoyl]oxy-3-tridecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165238616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).