(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C83H166NO8P — CID 164505406

IUPAC(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C83H166NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(86)92-81(80-91-93(87,88)90-78-77-84(3,4)5)79-89-82(85)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h81H,6-80H2,1-5H3
InChIKeyZPXWBKRJDXMCQI-UHFFFAOYSA-N
MW1337.21 g/mol
LogP27.39
Rot. Bonds81

About (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164505406) has the molecular formula C83H166NO8P and a molecular weight of 1337.21 g/mol. Its IUPAC name is (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164505406
Molecular FormulaC83H166NO8P
Molecular Weight1337.21 g/mol
Exact Mass1336.24
IUPAC Name(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C83H166NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(86)92-81(80-91-93(87,88)90-78-77-84(3,4)5)79-89-82(85)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h81H,6-80H2,1-5H3
InChIKeyZPXWBKRJDXMCQI-UHFFFAOYSA-N
XLogP27.39
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds81
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.21
LogP ≤ 527.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 164505406) is (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZPXWBKRJDXMCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H166NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(86)92-81(80-91-93(87,88)90-78-77-84(3,4)5)79-89-82(85)75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h81H,6-80H2,1-5H3.
What are the key properties of (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1337.21 g/mol, XLogP of 27.39, 81 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexatriacontanoyloxy-2-nonatriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164505406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).