[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane

C25H34NSi+ — CID 176592449

IUPAC[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
SMILES[2H]c1cc2cc([Si](C)(C)C)ccc2c(-c2cc(C(C)(C)C)cc(C)c2C)[n+]1C
InChIInChI=1S/C25H34NSi/c1-17-14-20(25(3,4)5)16-23(18(17)2)24-22-11-10-21(27(7,8)9)15-19(22)12-13-26(24)6/h10-16H,1-9H3/q+1/i13D
InChIKeyAISXKDXNOTYYLD-YSOHJTORSA-N
MW377.65 g/mol
LogP5.79
Rot. Bonds2

About [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane

[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (PubChem CID 176592449) has the molecular formula C25H34NSi+ and a molecular weight of 377.65 g/mol. Its IUPAC name is [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
PubChem CID176592449
Molecular FormulaC25H34NSi+
Molecular Weight377.65 g/mol
Exact Mass377.25
IUPAC Name[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
SMILES[2H]c1cc2cc([Si](C)(C)C)ccc2c(-c2cc(C(C)(C)C)cc(C)c2C)[n+]1C
InChIInChI=1S/C25H34NSi/c1-17-14-20(25(3,4)5)16-23(18(17)2)24-22-11-10-21(27(7,8)9)15-19(22)12-13-26(24)6/h10-16H,1-9H3/q+1/i13D
InChIKeyAISXKDXNOTYYLD-YSOHJTORSA-N
XLogP5.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.65
LogP ≤ 55.79
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 [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
[3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159827721
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-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
3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155639300
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159606041
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322
[1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158065412
6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium
CID 161308245
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303

Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The IUPAC name of [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (CID 176592449) is [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.
What is the SMILES notation for [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The canonical SMILES for [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane is [2H]c1cc2cc([Si](C)(C)C)ccc2c(-c2cc(C(C)(C)C)cc(C)c2C)[n+]1C.
What is the InChIKey of [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The InChIKey is AISXKDXNOTYYLD-YSOHJTORSA-N. The full InChI is InChI=1S/C25H34NSi/c1-17-14-20(25(3,4)5)16-23(18(17)2)24-22-11-10-21(27(7,8)9)15-19(22)12-13-26(24)6/h10-16H,1-9H3/q+1/i13D.
What are the key properties of [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane has a molecular weight of 377.65 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 176592449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).