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

C27H36NSi+ — CID 155637991

IUPAC1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc([Si]4(C)CCCC4)cc3cc[n+]2C)c1C
InChIInChI=1S/C27H36NSi/c1-19-16-22(27(3,4)5)18-25(20(19)2)26-24-11-10-23(29(7)14-8-9-15-29)17-21(24)12-13-28(26)6/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1
InChIKeyGWBHPBXHPTVAEG-UHFFFAOYSA-N
MW402.68 g/mol
LogP6.33
Rot. Bonds2

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

1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium (PubChem CID 155637991) has the molecular formula C27H36NSi+ and a molecular weight of 402.68 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
PubChem CID155637991
Molecular FormulaC27H36NSi+
Molecular Weight402.68 g/mol
Exact Mass402.26
IUPAC Name1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
SMILESCc1cc(C(C)(C)C)cc(-c2c3ccc([Si]4(C)CCCC4)cc3cc[n+]2C)c1C
InChIInChI=1S/C27H36NSi/c1-19-16-22(27(3,4)5)18-25(20(19)2)26-24-11-10-23(29(7)14-8-9-15-29)17-21(24)12-13-28(26)6/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1
InChIKeyGWBHPBXHPTVAEG-UHFFFAOYSA-N
XLogP6.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.68
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637874
2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638266
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637702
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(4-propan-2-ylphenyl)isoquinolin-2-ium
CID 166054849
6-(2-bicyclo[2.2.2]octanyl)-1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638773
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-[2,4,6-tri(propan-2-yl)phenyl]isoquinolin-2-ium
CID 166054842
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
CID 166054855
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
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The IUPAC name of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium (CID 155637991) is 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium is Cc1cc(C(C)(C)C)cc(-c2c3ccc([Si]4(C)CCCC4)cc3cc[n+]2C)c1C.
What is the InChIKey of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The InChIKey is GWBHPBXHPTVAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NSi/c1-19-16-22(27(3,4)5)18-25(20(19)2)26-24-11-10-23(29(7)14-8-9-15-29)17-21(24)12-13-28(26)6/h10-13,16-18H,8-9,14-15H2,1-7H3/q+1.
What are the key properties of 1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium has a molecular weight of 402.68 g/mol, XLogP of 6.33, 2 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-(1-methylsilolan-1-yl)isoquinolin-2-ium is sourced from PubChem (CID 155637991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).