5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H20ClN2O2+ — CID 15945092

IUPAC5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1cccc2ccccc21
InChIInChI=1S/C20H20ClN2O2/c21-15-8-9-16-17(13-15)20(25)23(19(16)24)12-4-11-22-10-3-6-14-5-1-2-7-18(14)22/h1-3,5-8,10,16-17H,4,9,11-13H2/q+1
InChIKeyHVWNHGXCVLCZKJ-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 15945092) has the molecular formula C20H20ClN2O2+ and a molecular weight of 355.84 g/mol. Its IUPAC name is 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID15945092
Molecular FormulaC20H20ClN2O2+
Molecular Weight355.84 g/mol
Exact Mass355.12
IUPAC Name5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1cccc2ccccc21
InChIInChI=1S/C20H20ClN2O2/c21-15-8-9-16-17(13-15)20(25)23(19(16)24)12-4-11-22-10-3-6-14-5-1-2-7-18(14)22/h1-3,5-8,10,16-17H,4,9,11-13H2/q+1
InChIKeyHVWNHGXCVLCZKJ-UHFFFAOYSA-N
XLogP3.04
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 15945092) is 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1CCC[n+]1cccc2ccccc21.
What is the InChIKey of 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HVWNHGXCVLCZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN2O2/c21-15-8-9-16-17(13-15)20(25)23(19(16)24)12-4-11-22-10-3-6-14-5-1-2-7-18(14)22/h1-3,5-8,10,16-17H,4,9,11-13H2/q+1.
What are the key properties of 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 355.84 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-quinolin-1-ium-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 15945092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).