1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium

C22H26N+ — CID 153466981

IUPAC1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1ccc(C)c(-c2c3ccc(CC(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C22H26N/c1-15(2)12-18-8-9-20-19(14-18)10-11-23(5)22(20)21-13-16(3)6-7-17(21)4/h6-11,13-15H,12H2,1-5H3/q+1
InChIKeyCAZPFCWDMJGZJM-UHFFFAOYSA-N
MW304.46 g/mol
LogP5.15
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium

1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 153466981) has the molecular formula C22H26N+ and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID153466981
Molecular FormulaC22H26N+
Molecular Weight304.46 g/mol
Exact Mass304.21
IUPAC Name1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILESCc1ccc(C)c(-c2c3ccc(CC(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C22H26N/c1-15(2)12-18-8-9-20-19(14-18)10-11-23(5)22(20)21-13-16(3)6-7-17(21)4/h6-11,13-15H,12H2,1-5H3/q+1
InChIKeyCAZPFCWDMJGZJM-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

2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 155638766
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158426235
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
4-(2,5-dimethylphenyl)-9-fluoro-3-methylbenzo[f]isoquinolin-3-ium
CID 170210276
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (CID 153466981) is 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is Cc1ccc(C)c(-c2c3ccc(CC(C)C)cc3cc[n+]2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is CAZPFCWDMJGZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N/c1-15(2)12-18-8-9-20-19(14-18)10-11-23(5)22(20)21-13-16(3)6-7-17(21)4/h6-11,13-15H,12H2,1-5H3/q+1.
What are the key properties of 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
1-(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 1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 153466981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).