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

C22H31N4O6P — CID 44578058

IUPAC[3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C22H31N4O6P/c1-26(2,3)13-14-31-33(27,28)32-17-20(30-15-19-9-5-4-6-10-19)16-29-18-25-22-12-8-7-11-21(22)23-24-25/h4-12,20H,13-18H2,1-3H3
InChIKeyYWKWWDOKCMABMX-UHFFFAOYSA-N
MW478.49 g/mol
LogP2.20
Rot. Bonds14

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

[3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44578058) has the molecular formula C22H31N4O6P and a molecular weight of 478.49 g/mol. Its IUPAC name is [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44578058
Molecular FormulaC22H31N4O6P
Molecular Weight478.49 g/mol
Exact Mass478.20
IUPAC Name[3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C22H31N4O6P/c1-26(2,3)13-14-31-33(27,28)32-17-20(30-15-19-9-5-4-6-10-19)16-29-18-25-22-12-8-7-11-21(22)23-24-25/h4-12,20H,13-18H2,1-3H3
InChIKeyYWKWWDOKCMABMX-UHFFFAOYSA-N
XLogP2.20
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.20
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-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 44578058) is [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC(COCn1nnc2ccccc21)OCc1ccccc1.
What is the InChIKey of [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YWKWWDOKCMABMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N4O6P/c1-26(2,3)13-14-31-33(27,28)32-17-20(30-15-19-9-5-4-6-10-19)16-29-18-25-22-12-8-7-11-21(22)23-24-25/h4-12,20H,13-18H2,1-3H3.
What are the key properties of [3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-(benzotriazol-1-ylmethoxy)-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 478.49 g/mol, XLogP of 2.20, 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-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44578058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).