2-benzylisoquinolin-2-ium bromide

C16H14BrN — CID 10968580

IUPAC2-benzylisoquinolin-2-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C16H14N.BrH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyHIGCDVRJXBJGLM-UHFFFAOYSA-M
MW300.20 g/mol
LogP0.18
Rot. Bonds2

About 2-benzylisoquinolin-2-ium bromide

2-benzylisoquinolin-2-ium bromide (PubChem CID 10968580) has the molecular formula C16H14BrN and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-benzylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-benzylisoquinolin-2-ium bromide
PubChem CID10968580
Molecular FormulaC16H14BrN
Molecular Weight300.20 g/mol
Exact Mass299.03
IUPAC Name2-benzylisoquinolin-2-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C16H14N.BrH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1
InChIKeyHIGCDVRJXBJGLM-UHFFFAOYSA-M
XLogP0.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 50.18
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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Related Compounds

6-benzyl-1,6-naphthyridin-6-ium bromide
CID 13193865
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
2-benzyl-8-bromoisoquinolin-2-ium
CID 139740242
2-benzylisoquinolin-2-ium-8-thiol
CID 139739856
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
1-benzylpyridin-1-ium;copper
CID 175162288
2-benzylisoquinolin-2-ium-7-thiol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740172
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957

Frequently Asked Questions

What is the IUPAC name of 2-benzylisoquinolin-2-ium bromide?
The IUPAC name of 2-benzylisoquinolin-2-ium bromide (CID 10968580) is 2-benzylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-benzylisoquinolin-2-ium bromide?
The canonical SMILES for 2-benzylisoquinolin-2-ium bromide is [Br-].c1ccc(C[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-benzylisoquinolin-2-ium bromide?
The InChIKey is HIGCDVRJXBJGLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N.BrH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1.
What are the key properties of 2-benzylisoquinolin-2-ium bromide?
2-benzylisoquinolin-2-ium bromide has a molecular weight of 300.20 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylisoquinolin-2-ium bromide is sourced from PubChem (CID 10968580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).