[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane

C31H38NSi+ — CID 155637731

IUPAC[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
SMILESCC[Si](CC)(CC)c1ccc2c(-c3ccc(-c4c(C)cccc4C)cc3C)[n+](C)ccc2c1
InChIInChI=1S/C31H38NSi/c1-8-33(9-2,10-3)27-15-17-29-25(21-27)18-19-32(7)31(29)28-16-14-26(20-24(28)6)30-22(4)12-11-13-23(30)5/h11-21H,8-10H2,1-7H3/q+1
InChIKeyCERXXJRHFNIPDV-UHFFFAOYSA-N
MW452.74 g/mol
LogP7.64
Rot. Bonds6

About [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane

[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane (PubChem CID 155637731) has the molecular formula C31H38NSi+ and a molecular weight of 452.74 g/mol. Its IUPAC name is [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane.

Molecular Properties

Compound Name[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
PubChem CID155637731
Molecular FormulaC31H38NSi+
Molecular Weight452.74 g/mol
Exact Mass452.28
IUPAC Name[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
SMILESCC[Si](CC)(CC)c1ccc2c(-c3ccc(-c4c(C)cccc4C)cc3C)[n+](C)ccc2c1
InChIInChI=1S/C31H38NSi/c1-8-33(9-2,10-3)27-15-17-29-25(21-27)18-19-32(7)31(29)28-16-14-26(20-24(28)6)30-22(4)12-11-13-23(30)5/h11-21H,8-10H2,1-7H3/q+1
InChIKeyCERXXJRHFNIPDV-UHFFFAOYSA-N
XLogP7.64
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 57.64
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'}

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Related Compounds

[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155637620
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689
1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637702
2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
CID 155638177
6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 155638658
triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749
triethyl-[3-methyl-4-(2,3,5-trimethylphenyl)benzo[f]isoquinolin-3-ium-8-yl]silane
CID 166015601
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
[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-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane?
The IUPAC name of [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane (CID 155637731) is [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane.
What is the SMILES notation for [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane?
The canonical SMILES for [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane is CC[Si](CC)(CC)c1ccc2c(-c3ccc(-c4c(C)cccc4C)cc3C)[n+](C)ccc2c1.
What is the InChIKey of [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane?
The InChIKey is CERXXJRHFNIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38NSi/c1-8-33(9-2,10-3)27-15-17-29-25(21-27)18-19-32(7)31(29)28-16-14-26(20-24(28)6)30-22(4)12-11-13-23(30)5/h11-21H,8-10H2,1-7H3/q+1.
What are the key properties of [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane?
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane has a molecular weight of 452.74 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane is sourced from PubChem (CID 155637731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).