[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H98NO7P — CID 165315724

IUPAC[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C49H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,48H,6-21,23,25-47H2,1-5H3/b24-22-
InChIKeyWKDSGZXOJJZAHB-GYHWCHFESA-N
MW844.30 g/mol
LogP14.37
Rot. Bonds47

About [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165315724) has the molecular formula C49H98NO7P and a molecular weight of 844.30 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165315724
Molecular FormulaC49H98NO7P
Molecular Weight844.30 g/mol
Exact Mass843.71
IUPAC Name[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C49H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,48H,6-21,23,25-47H2,1-5H3/b24-22-
InChIKeyWKDSGZXOJJZAHB-GYHWCHFESA-N
XLogP14.37
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.30
LogP ≤ 514.37
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

[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-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138299708
[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-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165315724) is [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WKDSGZXOJJZAHB-GYHWCHFESA-N. The full InChI is InChI=1S/C49H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,48H,6-21,23,25-47H2,1-5H3/b24-22-.
What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 844.30 g/mol, XLogP of 14.37, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165315724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).