[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H86NO7P — CID 138299708

IUPAC[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-
InChIKeyXSBNHJVZNUTXDL-XDOYNYLZSA-N
MW760.13 g/mol
LogP12.03
Rot. Bonds41

About [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138299708) has the molecular formula C43H86NO7P and a molecular weight of 760.13 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138299708
Molecular FormulaC43H86NO7P
Molecular Weight760.13 g/mol
Exact Mass759.61
IUPAC Name[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-
InChIKeyXSBNHJVZNUTXDL-XDOYNYLZSA-N
XLogP12.03
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.13
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773
[3-docosoxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165322302
[3-decoxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285762
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247801
[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285731
[3-[(Z)-hexacos-15-enoxy]-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165304703
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165199512
[3-dodecoxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165242838
[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165331910
[2-nonanoyloxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165231526
[2-[(Z)-henicos-11-enoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165236493

Frequently Asked Questions

What is the IUPAC name of [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138299708) is [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XSBNHJVZNUTXDL-XDOYNYLZSA-N. The full InChI is InChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-.
What are the key properties of [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 760.13 g/mol, XLogP of 12.03, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138299708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).