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

C30H42NSi+ — CID 155638086

IUPACtert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
SMILESCC[Si](CC)(c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)ccc2c1)C(C)(C)C
InChIInChI=1S/C30H42NSi/c1-8-32(9-2,30(4,5)6)26-16-17-27-25(20-26)18-19-31(7)29(27)28-21-24(15-14-22(28)3)23-12-10-11-13-23/h14-21,23H,8-13H2,1-7H3/q+1
InChIKeyPPKPUFMDYNJJQG-UHFFFAOYSA-N
MW444.76 g/mol
LogP7.79
Rot. Bonds5

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

tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane (PubChem CID 155638086) has the molecular formula C30H42NSi+ and a molecular weight of 444.76 g/mol. Its IUPAC name is tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane.

Molecular Properties

Compound Nametert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
PubChem CID155638086
Molecular FormulaC30H42NSi+
Molecular Weight444.76 g/mol
Exact Mass444.31
IUPAC Nametert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
SMILESCC[Si](CC)(c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)ccc2c1)C(C)(C)C
InChIInChI=1S/C30H42NSi/c1-8-32(9-2,30(4,5)6)26-16-17-27-25(20-26)18-19-31(7)29(27)28-21-24(15-14-22(28)3)23-12-10-11-13-23/h14-21,23H,8-13H2,1-7H3/q+1
InChIKeyPPKPUFMDYNJJQG-UHFFFAOYSA-N
XLogP7.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 57.79
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 tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
CID 155637999
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
tert-butyl-diethyl-[1-(5-ethyl-2,3,4-trimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]silane
CID 155637750
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
The IUPAC name of tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane (CID 155638086) is tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane.
What is the SMILES notation for tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
The canonical SMILES for tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane is CC[Si](CC)(c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)ccc2c1)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
The InChIKey is PPKPUFMDYNJJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42NSi/c1-8-32(9-2,30(4,5)6)26-16-17-27-25(20-26)18-19-31(7)29(27)28-21-24(15-14-22(28)3)23-12-10-11-13-23/h14-21,23H,8-13H2,1-7H3/q+1.
What are the key properties of tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane?
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane has a molecular weight of 444.76 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane is sourced from PubChem (CID 155638086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).