2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile

C26H33N2Si+ — CID 155638177

IUPAC2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
SMILESCC[Si](CC)(CC)c1ccc2c(-c3cc(C)c(C#N)c(C)c3C)[n+](C)ccc2c1
InChIInChI=1S/C26H33N2Si/c1-8-29(9-2,10-3)22-11-12-23-21(16-22)13-14-28(7)26(23)24-15-18(4)25(17-27)20(6)19(24)5/h11-16H,8-10H2,1-7H3/q+1
InChIKeyMDPOHNVPQLPQCC-UHFFFAOYSA-N
MW401.65 g/mol
LogP5.84
Rot. Bonds5

About 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile

2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile (PubChem CID 155638177) has the molecular formula C26H33N2Si+ and a molecular weight of 401.65 g/mol. Its IUPAC name is 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile.

Molecular Properties

Compound Name2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
PubChem CID155638177
Molecular FormulaC26H33N2Si+
Molecular Weight401.65 g/mol
Exact Mass401.24
IUPAC Name2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
SMILESCC[Si](CC)(CC)c1ccc2c(-c3cc(C)c(C#N)c(C)c3C)[n+](C)ccc2c1
InChIInChI=1S/C26H33N2Si/c1-8-29(9-2,10-3)22-11-12-23-21(16-22)13-14-28(7)26(23)24-15-18(4)25(17-27)20(6)19(24)5/h11-16H,8-10H2,1-7H3/q+1
InChIKeyMDPOHNVPQLPQCC-UHFFFAOYSA-N
XLogP5.84
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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'}

Analyze 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile 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

4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155638004
4-[6-[cyclopentyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155637583
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 155637731
[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
triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 176592494
[1-(2,3-dimethyl-5-propan-2-ylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637578
tert-butyl-diethyl-[1-(5-ethyl-2,3,4-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]silane
CID 155637750
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 155638289
[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

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile?
The IUPAC name of 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile (CID 155638177) is 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile.
What is the SMILES notation for 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile?
The canonical SMILES for 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile is CC[Si](CC)(CC)c1ccc2c(-c3cc(C)c(C#N)c(C)c3C)[n+](C)ccc2c1.
What is the InChIKey of 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile?
The InChIKey is MDPOHNVPQLPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2Si/c1-8-29(9-2,10-3)22-11-12-23-21(16-22)13-14-28(7)26(23)24-15-18(4)25(17-27)20(6)19(24)5/h11-16H,8-10H2,1-7H3/q+1.
What are the key properties of 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile?
2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile has a molecular weight of 401.65 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile is sourced from PubChem (CID 155638177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).