(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C50H100NO8P — CID 138189325

IUPAC(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3
InChIKeyJUAYPVUJIUVETE-UHFFFAOYSA-N
MW874.32 g/mol
LogP14.51
Rot. Bonds48

About (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138189325) has the molecular formula C50H100NO8P and a molecular weight of 874.32 g/mol. Its IUPAC name is (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138189325
Molecular FormulaC50H100NO8P
Molecular Weight874.32 g/mol
Exact Mass873.72
IUPAC Name(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3
InChIKeyJUAYPVUJIUVETE-UHFFFAOYSA-N
XLogP14.51
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.32
LogP ≤ 514.51
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 (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 138189325) is (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JUAYPVUJIUVETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3.
What are the key properties of (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 874.32 g/mol, XLogP of 14.51, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptacosanoyloxy-3-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138189325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).