4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile

C26H33N2Si+ — CID 155638004

IUPAC4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
SMILESCc1cc(-c2c3ccc([Si](C)(C)C(C)(C)C)cc3cc[n+]2C)c(C)c(C)c1C#N
InChIInChI=1S/C26H33N2Si/c1-17-14-23(18(2)19(3)24(17)16-27)25-22-11-10-21(29(8,9)26(4,5)6)15-20(22)12-13-28(25)7/h10-15H,1-9H3/q+1
InChIKeyGXDYYNCENWPKOM-UHFFFAOYSA-N
MW401.65 g/mol
LogP5.84
Rot. Bonds2

About 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile

4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile (PubChem CID 155638004) has the molecular formula C26H33N2Si+ and a molecular weight of 401.65 g/mol. Its IUPAC name is 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile.

Molecular Properties

Compound Name4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
PubChem CID155638004
Molecular FormulaC26H33N2Si+
Molecular Weight401.65 g/mol
Exact Mass401.24
IUPAC Name4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
SMILESCc1cc(-c2c3ccc([Si](C)(C)C(C)(C)C)cc3cc[n+]2C)c(C)c(C)c1C#N
InChIInChI=1S/C26H33N2Si/c1-17-14-23(18(2)19(3)24(17)16-27)25-22-11-10-21(29(8,9)26(4,5)6)15-20(22)12-13-28(25)7/h10-15H,1-9H3/q+1
InChIKeyGXDYYNCENWPKOM-UHFFFAOYSA-N
XLogP5.84
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
CID 155638177
4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155637583
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
dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 176592494
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
tert-butyl-diethyl-[1-(5-ethyl-2,3,4-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]silane
CID 155637750
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
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-(2,2-dimethylpropyl)-dimethylsilane
CID 155637876
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane
CID 155638176
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695

Frequently Asked Questions

What is the IUPAC name of 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
The IUPAC name of 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile (CID 155638004) is 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile.
What is the SMILES notation for 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
The canonical SMILES for 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile is Cc1cc(-c2c3ccc([Si](C)(C)C(C)(C)C)cc3cc[n+]2C)c(C)c(C)c1C#N.
What is the InChIKey of 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
The InChIKey is GXDYYNCENWPKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2Si/c1-17-14-23(18(2)19(3)24(17)16-27)25-22-11-10-21(29(8,9)26(4,5)6)15-20(22)12-13-28(25)7/h10-15H,1-9H3/q+1.
What are the key properties of 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile?
4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile has a molecular weight of 401.65 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile is sourced from PubChem (CID 155638004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).