dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane

C25H31F3NSi+ — CID 176592494

IUPACdimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
SMILESCc1cc(-c2c3ccc([Si](C)(C)C(C)C)cc3cc[n+]2C)c(C)c(C)c1C(F)(F)F
InChIInChI=1S/C25H31F3NSi/c1-15(2)30(7,8)20-9-10-21-19(14-20)11-12-29(6)24(21)22-13-16(3)23(25(26,27)28)18(5)17(22)4/h9-15H,1-8H3/q+1
InChIKeyWKAGHJNBULQARS-UHFFFAOYSA-N
MW430.61 g/mol
LogP6.60
Rot. Bonds3

About dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane

dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane (PubChem CID 176592494) has the molecular formula C25H31F3NSi+ and a molecular weight of 430.61 g/mol. Its IUPAC name is dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane.

Molecular Properties

Compound Namedimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
PubChem CID176592494
Molecular FormulaC25H31F3NSi+
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Namedimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
SMILESCc1cc(-c2c3ccc([Si](C)(C)C(C)C)cc3cc[n+]2C)c(C)c(C)c1C(F)(F)F
InChIInChI=1S/C25H31F3NSi/c1-15(2)30(7,8)20-9-10-21-19(14-20)11-12-29(6)24(21)22-13-16(3)23(25(26,27)28)18(5)17(22)4/h9-15H,1-8H3/q+1
InChIKeyWKAGHJNBULQARS-UHFFFAOYSA-N
XLogP6.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.60
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 dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637944
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155638004
2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
CID 155638177
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-(2,2-dimethylpropyl)-dimethylsilane
CID 155637876
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 155638289
tert-butyl-[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-diethylsilane;tert-butyl-[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;ditert-butyl-[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methylsilane;[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 162164921
triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
tert-butyl-diethyl-[1-(5-ethyl-2,3,4-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]silane
CID 155637750

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane?
The IUPAC name of dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane (CID 176592494) is dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane.
What is the SMILES notation for dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane?
The canonical SMILES for dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane is Cc1cc(-c2c3ccc([Si](C)(C)C(C)C)cc3cc[n+]2C)c(C)c(C)c1C(F)(F)F.
What is the InChIKey of dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane?
The InChIKey is WKAGHJNBULQARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3NSi/c1-15(2)30(7,8)20-9-10-21-19(14-20)11-12-29(6)24(21)22-13-16(3)23(25(26,27)28)18(5)17(22)4/h9-15H,1-8H3/q+1.
What are the key properties of dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane?
dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane has a molecular weight of 430.61 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane is sourced from PubChem (CID 176592494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).