2-propylisoquinolin-2-ium bromide

C12H14BrN — CID 12957546

IUPAC2-propylisoquinolin-2-ium bromide
SMILESCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C12H14N.BrH/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;/h3-7,9-10H,2,8H2,1H3;1H/q+1;/p-1
InChIKeyHXBKQAMIOUZDIX-UHFFFAOYSA-M
MW252.16 g/mol
LogP-0.46
Rot. Bonds2

About 2-propylisoquinolin-2-ium bromide

2-propylisoquinolin-2-ium bromide (PubChem CID 12957546) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-propylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-propylisoquinolin-2-ium bromide
PubChem CID12957546
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name2-propylisoquinolin-2-ium bromide
SMILESCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C12H14N.BrH/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;/h3-7,9-10H,2,8H2,1H3;1H/q+1;/p-1
InChIKeyHXBKQAMIOUZDIX-UHFFFAOYSA-M
XLogP-0.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-propylisoquinolin-2-ium bromide 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 2-propylisoquinolin-2-ium bromide?
The IUPAC name of 2-propylisoquinolin-2-ium bromide (CID 12957546) is 2-propylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-propylisoquinolin-2-ium bromide?
The canonical SMILES for 2-propylisoquinolin-2-ium bromide is CCC[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-propylisoquinolin-2-ium bromide?
The InChIKey is HXBKQAMIOUZDIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N.BrH/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13;/h3-7,9-10H,2,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-propylisoquinolin-2-ium bromide?
2-propylisoquinolin-2-ium bromide has a molecular weight of 252.16 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylisoquinolin-2-ium bromide is sourced from PubChem (CID 12957546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).