2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide

C19H16BrN2O3+ — CID 126957590

IUPAC2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1c2ccccc2C(=O)N1OCC[n+]1ccc2ccccc2c1
InChIInChI=1S/C19H15N2O3.BrH/c22-18-16-7-3-4-8-17(16)19(23)21(18)24-12-11-20-10-9-14-5-1-2-6-15(14)13-20;/h1-10,13H,11-12H2;1H/q+1;
InChIKeyQNYNOOPPVBSWKN-UHFFFAOYSA-N
MW400.25 g/mol
LogP2.93
Rot. Bonds4

About 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide

2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide (PubChem CID 126957590) has the molecular formula C19H16BrN2O3+ and a molecular weight of 400.25 g/mol. Its IUPAC name is 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide.

Molecular Properties

Compound Name2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide
PubChem CID126957590
Molecular FormulaC19H16BrN2O3+
Molecular Weight400.25 g/mol
Exact Mass399.03
IUPAC Name2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide
SMILESBr.O=C1c2ccccc2C(=O)N1OCC[n+]1ccc2ccccc2c1
InChIInChI=1S/C19H15N2O3.BrH/c22-18-16-7-3-4-8-17(16)19(23)21(18)24-12-11-20-10-9-14-5-1-2-6-15(14)13-20;/h1-10,13H,11-12H2;1H/q+1;
InChIKeyQNYNOOPPVBSWKN-UHFFFAOYSA-N
XLogP2.93
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide?
The IUPAC name of 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide (CID 126957590) is 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide.
What is the SMILES notation for 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide?
The canonical SMILES for 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide is Br.O=C1c2ccccc2C(=O)N1OCC[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide?
The InChIKey is QNYNOOPPVBSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2O3.BrH/c22-18-16-7-3-4-8-17(16)19(23)21(18)24-12-11-20-10-9-14-5-1-2-6-15(14)13-20;/h1-10,13H,11-12H2;1H/q+1;.
What are the key properties of 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide?
2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide has a molecular weight of 400.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-2-ium-2-ylethoxy)isoindole-1,3-dione;hydrobromide is sourced from PubChem (CID 126957590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).