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

C26H33N4O6P — CID 44577601

IUPAC[3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)OCc1cccc2ccccc12
InChIInChI=1S/C26H33N4O6P/c1-30(2,3)15-16-35-37(31,32)36-19-23(18-33-20-29-26-14-7-6-13-25(26)27-28-29)34-17-22-11-8-10-21-9-4-5-12-24(21)22/h4-14,23H,15-20H2,1-3H3
InChIKeyTVKLCDYLMWPUFW-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.35
Rot. Bonds14

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

[3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44577601) has the molecular formula C26H33N4O6P and a molecular weight of 528.55 g/mol. Its IUPAC name is [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44577601
Molecular FormulaC26H33N4O6P
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC Name[3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)OCc1cccc2ccccc12
InChIInChI=1S/C26H33N4O6P/c1-30(2,3)15-16-35-37(31,32)36-19-23(18-33-20-29-26-14-7-6-13-25(26)27-28-29)34-17-22-11-8-10-21-9-4-5-12-24(21)22/h4-14,23H,15-20H2,1-3H3
InChIKeyTVKLCDYLMWPUFW-UHFFFAOYSA-N
XLogP3.35
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 44577601) is [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)OCc1cccc2ccccc12.
What is the InChIKey of [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is TVKLCDYLMWPUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N4O6P/c1-30(2,3)15-16-35-37(31,32)36-19-23(18-33-20-29-26-14-7-6-13-25(26)27-28-29)34-17-22-11-8-10-21-9-4-5-12-24(21)22/h4-14,23H,15-20H2,1-3H3.
What are the key properties of [3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(benzotriazol-1-ylmethoxy)-2-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 528.55 g/mol, XLogP of 3.35, 14 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-(naphthalen-1-ylmethoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44577601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).