1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium

C31H36N+ — CID 166054849

IUPAC1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(-c4ccc(C(C)C)cc4)cc3cc[n+]2C)c1C
InChIInChI=1S/C31H36N/c1-20(2)23-9-11-24(12-10-23)25-13-14-28-26(18-25)15-16-32(8)30(28)29-19-27(31(5,6)7)17-21(3)22(29)4/h9-20H,1-8H3/q+1
InChIKeyOOWKUHPSDXZRSX-UHFFFAOYSA-N
MW422.64 g/mol
LogP8.04
Rot. Bonds3

About 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium (PubChem CID 166054849) has the molecular formula C31H36N+ and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
PubChem CID166054849
Molecular FormulaC31H36N+
Molecular Weight422.64 g/mol
Exact Mass422.28
IUPAC Name1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(-c4ccc(C(C)C)cc4)cc3cc[n+]2C)c1C
InChIInChI=1S/C31H36N/c1-20(2)23-9-11-24(12-10-23)25-13-14-28-26(18-25)15-16-32(8)30(28)29-19-27(31(5,6)7)17-21(3)22(29)4/h9-20H,1-8H3/q+1
InChIKeyOOWKUHPSDXZRSX-UHFFFAOYSA-N
XLogP8.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 58.04
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-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
CID 166054855
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638456
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-(2,2-dimethylpropyl)-dimethylsilane
CID 155637876
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
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
6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638773

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium (CID 166054849) is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3ccc(-c4ccc(C(C)C)cc4)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium?
The InChIKey is OOWKUHPSDXZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N/c1-20(2)23-9-11-24(12-10-23)25-13-14-28-26(18-25)15-16-32(8)30(28)29-19-27(31(5,6)7)17-21(3)22(29)4/h9-20H,1-8H3/q+1.
What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium?
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium has a molecular weight of 422.64 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 166054849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).