dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium

C24H26NO+ — CID 174642026

IUPACdibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium
SMILESCCC[N+](Cc1ccccc1)(Cc1ccccc1)C1Oc2ccccc21
InChIInChI=1S/C24H26NO/c1-2-17-25(18-20-11-5-3-6-12-20,19-21-13-7-4-8-14-21)24-22-15-9-10-16-23(22)26-24/h3-16,24H,2,17-19H2,1H3/q+1
InChIKeyKGUXZGLPZIKUNK-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.70
Rot. Bonds7

About dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium

dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium (PubChem CID 174642026) has the molecular formula C24H26NO+ and a molecular weight of 344.48 g/mol. Its IUPAC name is dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium.

Molecular Properties

Compound Namedibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium
PubChem CID174642026
Molecular FormulaC24H26NO+
Molecular Weight344.48 g/mol
Exact Mass344.20
IUPAC Namedibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium
SMILESCCC[N+](Cc1ccccc1)(Cc1ccccc1)C1Oc2ccccc21
InChIInChI=1S/C24H26NO/c1-2-17-25(18-20-11-5-3-6-12-20,19-21-13-7-4-8-14-21)24-22-15-9-10-16-23(22)26-24/h3-16,24H,2,17-19H2,1H3/q+1
InChIKeyKGUXZGLPZIKUNK-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium?
The IUPAC name of dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium (CID 174642026) is dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium.
What is the SMILES notation for dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium?
The canonical SMILES for dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium is CCC[N+](Cc1ccccc1)(Cc1ccccc1)C1Oc2ccccc21.
What is the InChIKey of dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium?
The InChIKey is KGUXZGLPZIKUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NO/c1-2-17-25(18-20-11-5-3-6-12-20,19-21-13-7-4-8-14-21)24-22-15-9-10-16-23(22)26-24/h3-16,24H,2,17-19H2,1H3/q+1.
What are the key properties of dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium?
dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium has a molecular weight of 344.48 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-(7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl)-propylazanium is sourced from PubChem (CID 174642026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).