1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium

C17H15BrN+ — CID 123793734

IUPAC1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(Br)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C17H15BrN/c1-12-7-8-14(18)11-16(12)17-15-6-4-3-5-13(15)9-10-19(17)2/h3-11H,1-2H3/q+1
InChIKeyGGGLRSKBLIMRAK-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.40
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium

1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 123793734) has the molecular formula C17H15BrN+ and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID123793734
Molecular FormulaC17H15BrN+
Molecular Weight313.22 g/mol
Exact Mass312.04
IUPAC Name1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(Br)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C17H15BrN/c1-12-7-8-14(18)11-16(12)17-15-6-4-3-5-13(15)9-10-19(17)2/h3-11H,1-2H3/q+1
InChIKeyGGGLRSKBLIMRAK-UHFFFAOYSA-N
XLogP4.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.40
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

2-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)isoquinolin-2-ium
CID 123457115
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium
CID 123739246
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749
3-methyl-4-(2-methylisoquinolin-2-ium-1-yl)dibenzofuran-1-carbonitrile
CID 154615324

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 123793734) is 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium is Cc1ccc(Br)cc1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is GGGLRSKBLIMRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN/c1-12-7-8-14(18)11-16(12)17-15-6-4-3-5-13(15)9-10-19(17)2/h3-11H,1-2H3/q+1.
What are the key properties of 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium?
1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 313.22 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 123793734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).