(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C72H144NO8P — CID 164505658

IUPAC(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C72H144NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-72(75)81-70(69-80-82(76,77)79-67-66-73(3,4)5)68-78-71(74)64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h70H,6-69H2,1-5H3
InChIKeyZQKZYRUULQRZCW-UHFFFAOYSA-N
MW1182.92 g/mol
LogP23.09
Rot. Bonds70

About (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164505658) has the molecular formula C72H144NO8P and a molecular weight of 1182.92 g/mol. Its IUPAC name is (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164505658
Molecular FormulaC72H144NO8P
Molecular Weight1182.92 g/mol
Exact Mass1182.06
IUPAC Name(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C72H144NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-72(75)81-70(69-80-82(76,77)79-67-66-73(3,4)5)68-78-71(74)64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h70H,6-69H2,1-5H3
InChIKeyZQKZYRUULQRZCW-UHFFFAOYSA-N
XLogP23.09
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds70
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.92
LogP ≤ 523.09
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

(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
[(2R)-3-docosanoyloxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923447

Frequently Asked Questions

What is the IUPAC name of (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 164505658) is (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZQKZYRUULQRZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H144NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-72(75)81-70(69-80-82(76,77)79-67-66-73(3,4)5)68-78-71(74)64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h70H,6-69H2,1-5H3.
What are the key properties of (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1182.92 g/mol, XLogP of 23.09, 70 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164505658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).