tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane

C33H50NSi+ — CID 155637945

IUPACtert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
SMILESCC[Si](CC)(c1ccc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)[n+](C)ccc2c1)C(C)(C)C
InChIInChI=1S/C33H50NSi/c1-14-35(15-2,33(10,11)12)26-16-17-27-24(20-26)18-19-34(13)30(27)28-21-25(31(4,5)6)22-29(23(28)3)32(7,8)9/h16-22H,14-15H2,1-13H3/q+1
InChIKeyBWBCNSKVNPDOMO-UHFFFAOYSA-N
MW488.86 g/mol
LogP8.73
Rot. Bonds4

About tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane

tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane (PubChem CID 155637945) has the molecular formula C33H50NSi+ and a molecular weight of 488.86 g/mol. Its IUPAC name is tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
PubChem CID155637945
Molecular FormulaC33H50NSi+
Molecular Weight488.86 g/mol
Exact Mass488.37
IUPAC Nametert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
SMILESCC[Si](CC)(c1ccc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)[n+](C)ccc2c1)C(C)(C)C
InChIInChI=1S/C33H50NSi/c1-14-35(15-2,33(10,11)12)26-16-17-27-24(20-26)18-19-34(13)30(27)28-21-25(31(4,5)6)22-29(23(28)3)32(7,8)9/h16-22H,14-15H2,1-13H3/q+1
InChIKeyBWBCNSKVNPDOMO-UHFFFAOYSA-N
XLogP8.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 58.73
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 tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane with MolForge

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Launch Full Analysis

Related Compounds

[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
tert-butyl-diethyl-[1-(5-ethyl-2,3,4-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]silane
CID 155637750
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-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
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-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 155638289
2,3,6-trimethyl-4-(2-methyl-6-triethylsilylisoquinolin-2-ium-1-yl)benzonitrile
CID 155638177

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
The IUPAC name of tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane (CID 155637945) is tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane.
What is the SMILES notation for tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
The canonical SMILES for tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane is CC[Si](CC)(c1ccc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)[n+](C)ccc2c1)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
The InChIKey is BWBCNSKVNPDOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50NSi/c1-14-35(15-2,33(10,11)12)26-16-17-27-24(20-26)18-19-34(13)30(27)28-21-25(31(4,5)6)22-29(23(28)3)32(7,8)9/h16-22H,14-15H2,1-13H3/q+1.
What are the key properties of tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane has a molecular weight of 488.86 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane is sourced from PubChem (CID 155637945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).