2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide

C26H22Br2N2 — CID 51039363

IUPAC2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc3ccccc3c2)cc(C[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C26H22N2.2BrH/c1-3-10-25-19-27(14-12-23(25)8-1)17-21-6-5-7-22(16-21)18-28-15-13-24-9-2-4-11-26(24)20-28;;/h1-16,19-20H,17-18H2;2*1H/q+2;;/p-2
InChIKeyGTLJODMXMWTCPV-UHFFFAOYSA-L
MW522.28 g/mol
LogP-1.33
Rot. Bonds4

About 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide

2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide (PubChem CID 51039363) has the molecular formula C26H22Br2N2 and a molecular weight of 522.28 g/mol. Its IUPAC name is 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
PubChem CID51039363
Molecular FormulaC26H22Br2N2
Molecular Weight522.28 g/mol
Exact Mass520.01
IUPAC Name2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1cc(C[n+]2ccc3ccccc3c2)cc(C[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C26H22N2.2BrH/c1-3-10-25-19-27(14-12-23(25)8-1)17-21-6-5-7-22(16-21)18-28-15-13-24-9-2-4-11-26(24)20-28;;/h1-16,19-20H,17-18H2;2*1H/q+2;;/p-2
InChIKeyGTLJODMXMWTCPV-UHFFFAOYSA-L
XLogP-1.33
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide 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-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
The IUPAC name of 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide (CID 51039363) is 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
The canonical SMILES for 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide is [Br-].[Br-].c1cc(C[n+]2ccc3ccccc3c2)cc(C[n+]2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
The InChIKey is GTLJODMXMWTCPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22N2.2BrH/c1-3-10-25-19-27(14-12-23(25)8-1)17-21-6-5-7-22(16-21)18-28-15-13-24-9-2-4-11-26(24)20-28;;/h1-16,19-20H,17-18H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide has a molecular weight of 522.28 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide is sourced from PubChem (CID 51039363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).