[3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H61N4O6P — CID 25072272

IUPAC[3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC(COCn1nnc2ccccc21)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H61N4O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-41-31(29-43-44(38,39)42-27-25-37(2,3)4)28-40-30-36-33-24-21-20-23-32(33)34-35-36/h20-21,23-24,31H,5-19,22,25-30H2,1-4H3
InChIKeyYTMLQTBVUREBOY-UHFFFAOYSA-N
MW640.85 g/mol
LogP7.26
Rot. Bonds29

About [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 25072272) has the molecular formula C33H61N4O6P and a molecular weight of 640.85 g/mol. Its IUPAC name is [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID25072272
Molecular FormulaC33H61N4O6P
Molecular Weight640.85 g/mol
Exact Mass640.43
IUPAC Name[3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC(COCn1nnc2ccccc21)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H61N4O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-41-31(29-43-44(38,39)42-27-25-37(2,3)4)28-40-30-36-33-24-21-20-23-32(33)34-35-36/h20-21,23-24,31H,5-19,22,25-30H2,1-4H3
InChIKeyYTMLQTBVUREBOY-UHFFFAOYSA-N
XLogP7.26
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 25072272) is [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC(COCn1nnc2ccccc21)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YTMLQTBVUREBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N4O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-41-31(29-43-44(38,39)42-27-25-37(2,3)4)28-40-30-36-33-24-21-20-23-32(33)34-35-36/h20-21,23-24,31H,5-19,22,25-30H2,1-4H3.
What are the key properties of [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 640.85 g/mol, XLogP of 7.26, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-ylmethoxy)-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 25072272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).