2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium

C21H24N+ — CID 155638527

IUPAC2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
SMILESCc1ccc2c(-c3cc(C(C)C)ccc3C)[n+](C)ccc2c1
InChIInChI=1S/C21H24N/c1-14(2)17-8-7-16(4)20(13-17)21-19-9-6-15(3)12-18(19)10-11-22(21)5/h6-14H,1-5H3/q+1
InChIKeyNUIQYWOKMSDNFJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP5.07
Rot. Bonds2

About 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium

2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium (PubChem CID 155638527) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
PubChem CID155638527
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
SMILESCc1ccc2c(-c3cc(C(C)C)ccc3C)[n+](C)ccc2c1
InChIInChI=1S/C21H24N/c1-14(2)17-8-7-16(4)20(13-17)21-19-9-6-15(3)12-18(19)10-11-22(21)5/h6-14H,1-5H3/q+1
InChIKeyNUIQYWOKMSDNFJ-UHFFFAOYSA-N
XLogP5.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.43
LogP ≤ 55.07
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-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
6-(2,4-dimethylpentan-3-yl)-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638866
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
2,6-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638438
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
1-(4-isocyano-1-methylnaphthalen-2-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 169300962
6-(2-deuteriopropan-2-yl)-1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 162213630

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
The IUPAC name of 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium (CID 155638527) is 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
The canonical SMILES for 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium is Cc1ccc2c(-c3cc(C(C)C)ccc3C)[n+](C)ccc2c1.
What is the InChIKey of 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
The InChIKey is NUIQYWOKMSDNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N/c1-14(2)17-8-7-16(4)20(13-17)21-19-9-6-15(3)12-18(19)10-11-22(21)5/h6-14H,1-5H3/q+1.
What are the key properties of 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium has a molecular weight of 290.43 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 155638527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).