2-(4-bromophenyl)isoquinolin-2-ium bromide

C15H11Br2N — CID 162675056

IUPAC2-(4-bromophenyl)isoquinolin-2-ium bromide
SMILESBrc1ccc(-[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C15H11BrN.BrH/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17;/h1-11H;1H/q+1;/p-1
InChIKeyXQVLNWHYIOFXST-UHFFFAOYSA-M
MW365.07 g/mol
LogP0.88
Rot. Bonds1

About 2-(4-bromophenyl)isoquinolin-2-ium bromide

2-(4-bromophenyl)isoquinolin-2-ium bromide (PubChem CID 162675056) has the molecular formula C15H11Br2N and a molecular weight of 365.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)isoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)isoquinolin-2-ium bromide
PubChem CID162675056
Molecular FormulaC15H11Br2N
Molecular Weight365.07 g/mol
Exact Mass362.93
IUPAC Name2-(4-bromophenyl)isoquinolin-2-ium bromide
SMILESBrc1ccc(-[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIInChI=1S/C15H11BrN.BrH/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17;/h1-11H;1H/q+1;/p-1
InChIKeyXQVLNWHYIOFXST-UHFFFAOYSA-M
XLogP0.88
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', '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-(4-bromophenyl)isoquinolin-2-ium bromide?
The IUPAC name of 2-(4-bromophenyl)isoquinolin-2-ium bromide (CID 162675056) is 2-(4-bromophenyl)isoquinolin-2-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)isoquinolin-2-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)isoquinolin-2-ium bromide is Brc1ccc(-[n+]2ccc3ccccc3c2)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)isoquinolin-2-ium bromide?
The InChIKey is XQVLNWHYIOFXST-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11BrN.BrH/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17;/h1-11H;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)isoquinolin-2-ium bromide?
2-(4-bromophenyl)isoquinolin-2-ium bromide has a molecular weight of 365.07 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)isoquinolin-2-ium bromide is sourced from PubChem (CID 162675056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).