3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium

C22H26N+ — CID 176592433

IUPAC3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1ccc(C)c(-c2cc3cc(CC(C)C)ccc3c[n+]2C)c1
InChIInChI=1S/C22H26N/c1-15(2)10-18-8-9-19-14-23(5)22(13-20(19)12-18)21-11-16(3)6-7-17(21)4/h6-9,11-15H,10H2,1-5H3/q+1
InChIKeyZEBVYOHZYBOBKH-UHFFFAOYSA-N
MW304.46 g/mol
LogP5.15
Rot. Bonds3

About 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium

3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 176592433) has the molecular formula C22H26N+ and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID176592433
Molecular FormulaC22H26N+
Molecular Weight304.46 g/mol
Exact Mass304.21
IUPAC Name3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1ccc(C)c(-c2cc3cc(CC(C)C)ccc3c[n+]2C)c1
InChIInChI=1S/C22H26N/c1-15(2)10-18-8-9-19-14-23(5)22(13-20(19)12-18)21-11-16(3)6-7-17(21)4/h6-9,11-15H,10H2,1-5H3/q+1
InChIKeyZEBVYOHZYBOBKH-UHFFFAOYSA-N
XLogP5.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.15
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

1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
trimethyl-[1-methyl-6-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]silane
CID 158022992
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
[2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane;[2-(2,5-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane;trimethyl-[1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-5-propan-2-ylpyridin-1-ium-4-yl]silane;trimethyl-[1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-ylpyridin-1-ium-4-yl]silane
CID 158592856
3-(5-ethyl-2-methylphenyl)-2-methyl-7-propan-2-ylisoquinolin-2-ium
CID 170405508
2,4-dimethyl-6-(2-methylpropyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 176592527
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 153461119
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159667026
[6-(2,5-dimethylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium-3-yl]-trimethylgermane
CID 157253376
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;2-(4-ethyl-2-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158656177

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (CID 176592433) is 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is Cc1ccc(C)c(-c2cc3cc(CC(C)C)ccc3c[n+]2C)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is ZEBVYOHZYBOBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N/c1-15(2)10-18-8-9-19-14-23(5)22(13-20(19)12-18)21-11-16(3)6-7-17(21)4/h6-9,11-15H,10H2,1-5H3/q+1.
What are the key properties of 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium has a molecular weight of 304.46 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 176592433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).