2-benzyl-3-bromoisoquinolin-2-ium

C16H13BrN+ — CID 139739368

IUPAC2-benzyl-3-bromoisoquinolin-2-ium
SMILESBrc1cc2ccccc2c[n+]1Cc1ccccc1
InChIInChI=1S/C16H13BrN/c17-16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13/h1-10,12H,11H2/q+1
InChIKeyABPIHMKEXWGWQQ-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.94
Rot. Bonds2

About 2-benzyl-3-bromoisoquinolin-2-ium

2-benzyl-3-bromoisoquinolin-2-ium (PubChem CID 139739368) has the molecular formula C16H13BrN+ and a molecular weight of 299.19 g/mol. Its IUPAC name is 2-benzyl-3-bromoisoquinolin-2-ium.

Molecular Properties

Compound Name2-benzyl-3-bromoisoquinolin-2-ium
PubChem CID139739368
Molecular FormulaC16H13BrN+
Molecular Weight299.19 g/mol
Exact Mass298.02
IUPAC Name2-benzyl-3-bromoisoquinolin-2-ium
SMILESBrc1cc2ccccc2c[n+]1Cc1ccccc1
InChIInChI=1S/C16H13BrN/c17-16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13/h1-10,12H,11H2/q+1
InChIKeyABPIHMKEXWGWQQ-UHFFFAOYSA-N
XLogP3.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
CID 3847656
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304
1-benzyl-2-(tribromomethyl)pyrazin-1-ium
CID 139735523
2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 175795084
2-benzylisoquinolin-2-ium bromide
CID 10968580
1-benzyl-2,5-dibromopyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736620
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
CID 139739589
4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
CID 134821126
1-benzyl-3-bromo-5-methylpyridin-1-ium
CID 168995105
2-(3-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740340

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-bromoisoquinolin-2-ium?
The IUPAC name of 2-benzyl-3-bromoisoquinolin-2-ium (CID 139739368) is 2-benzyl-3-bromoisoquinolin-2-ium.
What is the SMILES notation for 2-benzyl-3-bromoisoquinolin-2-ium?
The canonical SMILES for 2-benzyl-3-bromoisoquinolin-2-ium is Brc1cc2ccccc2c[n+]1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-bromoisoquinolin-2-ium?
The InChIKey is ABPIHMKEXWGWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN/c17-16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13/h1-10,12H,11H2/q+1.
What are the key properties of 2-benzyl-3-bromoisoquinolin-2-ium?
2-benzyl-3-bromoisoquinolin-2-ium has a molecular weight of 299.19 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-bromoisoquinolin-2-ium is sourced from PubChem (CID 139739368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).