2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide

C16H12BrCl2N — CID 17385245

IUPAC2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide
SMILESClc1cccc(Cl)c1C[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C16H12Cl2N.BrH/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyXAOGKZGCLNUKPC-UHFFFAOYSA-M
MW369.09 g/mol
LogP1.49
Rot. Bonds2

About 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide

2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide (PubChem CID 17385245) has the molecular formula C16H12BrCl2N and a molecular weight of 369.09 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide
PubChem CID17385245
Molecular FormulaC16H12BrCl2N
Molecular Weight369.09 g/mol
Exact Mass366.95
IUPAC Name2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide
SMILESClc1cccc(Cl)c1C[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C16H12Cl2N.BrH/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19;/h1-10H,11H2;1H/q+1;/p-1
InChIKeyXAOGKZGCLNUKPC-UHFFFAOYSA-M
XLogP1.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.09
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide (CID 17385245) is 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide is Clc1cccc(Cl)c1C[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide?
The InChIKey is XAOGKZGCLNUKPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12Cl2N.BrH/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19;/h1-10H,11H2;1H/q+1;/p-1.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide?
2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide has a molecular weight of 369.09 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]isoquinolin-2-ium bromide is sourced from PubChem (CID 17385245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).