8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide

C17H18BrNO — CID 134154820

IUPAC8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(C)cc1)CC2.[Br-]
InChIInChI=1S/C17H18NO.BrH/c1-13-6-8-15(9-7-13)18-11-10-14-4-3-5-17(19-2)16(14)12-18;/h3-9,12H,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyCJILBAQJLPTCAU-UHFFFAOYSA-M
MW332.24 g/mol
LogP0.33
Rot. Bonds2

About 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide

8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134154820) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134154820
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccc(C)cc1)CC2.[Br-]
InChIInChI=1S/C17H18NO.BrH/c1-13-6-8-15(9-7-13)18-11-10-14-4-3-5-17(19-2)16(14)12-18;/h3-9,12H,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyCJILBAQJLPTCAU-UHFFFAOYSA-M
XLogP0.33
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide (CID 134154820) is 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1ccc(C)cc1)CC2.[Br-].
What is the InChIKey of 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is CJILBAQJLPTCAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18NO.BrH/c1-13-6-8-15(9-7-13)18-11-10-14-4-3-5-17(19-2)16(14)12-18;/h3-9,12H,10-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide?
8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 332.24 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(4-methylphenyl)-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134154820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).