(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C47H96NO7P — CID 165300196

IUPAC(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C47H96NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3
InChIKeyUAEMRMKJMILQHX-UHFFFAOYSA-N
MW818.26 g/mol
LogP13.82
Rot. Bonds46

About (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165300196) has the molecular formula C47H96NO7P and a molecular weight of 818.26 g/mol. Its IUPAC name is (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165300196
Molecular FormulaC47H96NO7P
Molecular Weight818.26 g/mol
Exact Mass817.69
IUPAC Name(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C47H96NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3
InChIKeyUAEMRMKJMILQHX-UHFFFAOYSA-N
XLogP13.82
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.26
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420
(2-decanoyloxy-3-tetracosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165258515
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386

Frequently Asked Questions

What is the IUPAC name of (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165300196) is (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UAEMRMKJMILQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H96NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3.
What are the key properties of (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 818.26 g/mol, XLogP of 13.82, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165300196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).