2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol

C23H24NO2+ — CID 22166053

IUPAC2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol
SMILESOc1cc2c(cc1O)C[N+](CCc1ccccc1)(Cc1ccccc1)C2
InChIInChI=1S/C23H23NO2/c25-22-13-20-16-24(17-21(20)14-23(22)26,15-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10,13-14H,11-12,15-17H2,(H-,25,26)/p+1
InChIKeyYEWIPHSRNIZTJS-UHFFFAOYSA-O
MW346.45 g/mol
LogP4.37
Rot. Bonds5

About 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol

2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol (PubChem CID 22166053) has the molecular formula C23H24NO2+ and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol.

Molecular Properties

Compound Name2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol
PubChem CID22166053
Molecular FormulaC23H24NO2+
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Name2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol
SMILESOc1cc2c(cc1O)C[N+](CCc1ccccc1)(Cc1ccccc1)C2
InChIInChI=1S/C23H23NO2/c25-22-13-20-16-24(17-21(20)14-23(22)26,15-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10,13-14H,11-12,15-17H2,(H-,25,26)/p+1
InChIKeyYEWIPHSRNIZTJS-UHFFFAOYSA-O
XLogP4.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol?
The IUPAC name of 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol (CID 22166053) is 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol.
What is the SMILES notation for 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol?
The canonical SMILES for 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol is Oc1cc2c(cc1O)C[N+](CCc1ccccc1)(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol?
The InChIKey is YEWIPHSRNIZTJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23NO2/c25-22-13-20-16-24(17-21(20)14-23(22)26,15-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10,13-14H,11-12,15-17H2,(H-,25,26)/p+1.
What are the key properties of 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol?
2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol has a molecular weight of 346.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol is sourced from PubChem (CID 22166053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).