ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane

C27H38NSi+ — CID 155637581

IUPACditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
SMILESCc1ccc(C)c(-c2c3ccc([Si](C)(C(C)(C)C)C(C)(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C27H38NSi/c1-19-11-12-20(2)24(17-19)25-23-14-13-22(18-21(23)15-16-28(25)9)29(10,26(3,4)5)27(6,7)8/h11-18H,1-10H3/q+1
InChIKeyMTACOBLBQALIGE-UHFFFAOYSA-N
MW404.69 g/mol
LogP6.83
Rot. Bonds2

About ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane

ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane (PubChem CID 155637581) has the molecular formula C27H38NSi+ and a molecular weight of 404.69 g/mol. Its IUPAC name is ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane.

Molecular Properties

Compound Nameditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
PubChem CID155637581
Molecular FormulaC27H38NSi+
Molecular Weight404.69 g/mol
Exact Mass404.28
IUPAC Nameditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
SMILESCc1ccc(C)c(-c2c3ccc([Si](C)(C(C)(C)C)C(C)(C)C)cc3cc[n+]2C)c1
InChIInChI=1S/C27H38NSi/c1-19-11-12-20(2)24(17-19)25-23-14-13-22(18-21(23)15-16-28(25)9)29(10,26(3,4)5)27(6,7)8/h11-18H,1-10H3/q+1
InChIKeyMTACOBLBQALIGE-UHFFFAOYSA-N
XLogP6.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 56.83
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-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
tert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane;tert-butyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane;tert-butyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane
CID 160584594
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane;trimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]silane;trimethyl-[2-methyl-1-(2,3,4,5-tetramethylphenyl)isoquinolin-2-ium-6-yl]silane;trimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 161105923
2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane;dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane;[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-pyridin-2-ylsilane
CID 161025655
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-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
4-[6-[tert-butyl(dimethyl)silyl]-2-methylisoquinolin-2-ium-1-yl]-2,3,6-trimethylbenzonitrile
CID 155638004
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane
CID 155638218
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 ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane?
The IUPAC name of ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane (CID 155637581) is ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane.
What is the SMILES notation for ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane?
The canonical SMILES for ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane is Cc1ccc(C)c(-c2c3ccc([Si](C)(C(C)(C)C)C(C)(C)C)cc3cc[n+]2C)c1.
What is the InChIKey of ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane?
The InChIKey is MTACOBLBQALIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NSi/c1-19-11-12-20(2)24(17-19)25-23-14-13-22(18-21(23)15-16-28(25)9)29(10,26(3,4)5)27(6,7)8/h11-18H,1-10H3/q+1.
What are the key properties of ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane?
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane has a molecular weight of 404.69 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane is sourced from PubChem (CID 155637581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).