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

C29H34N3+ — CID 166054855

IUPAC1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(-c4ccnc(C(C)C)n4)cc3cc[n+]2C)c1C
InChIInChI=1S/C29H34N3/c1-18(2)28-30-13-11-26(31-28)22-9-10-24-21(16-22)12-14-32(8)27(24)25-17-23(29(5,6)7)15-19(3)20(25)4/h9-18H,1-8H3/q+1
InChIKeyFVFLLIXWAPNPJL-UHFFFAOYSA-N
MW424.61 g/mol
LogP6.83
Rot. Bonds3

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

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium (PubChem CID 166054855) has the molecular formula C29H34N3+ and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
PubChem CID166054855
Molecular FormulaC29H34N3+
Molecular Weight424.61 g/mol
Exact Mass424.27
IUPAC Name1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc(-c4ccnc(C(C)C)n4)cc3cc[n+]2C)c1C
InChIInChI=1S/C29H34N3/c1-18(2)28-30-13-11-26(31-28)22-9-10-24-21(16-22)12-14-32(8)27(24)25-17-23(29(5,6)7)15-19(3)20(25)4/h9-18H,1-8H3/q+1
InChIKeyFVFLLIXWAPNPJL-UHFFFAOYSA-N
XLogP6.83
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium with MolForge

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Related Compounds

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
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
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
2-methyl-6,7-di(propan-2-yl)-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 123915658
tert-butyl-[1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;tert-butyl-[1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane
CID 159014598
[1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane;[1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane;[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 159231593
6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638773
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 155639106

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium (CID 166054855) is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3ccc(-c4ccnc(C(C)C)n4)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium?
The InChIKey is FVFLLIXWAPNPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3/c1-18(2)28-30-13-11-26(31-28)22-9-10-24-21(16-22)12-14-32(8)27(24)25-17-23(29(5,6)7)15-19(3)20(25)4/h9-18H,1-8H3/q+1.
What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium?
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium has a molecular weight of 424.61 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium is sourced from PubChem (CID 166054855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).