[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane

C28H36NSi+ — CID 155637786

IUPAC[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc([Si](C)(C)C3CC3)cc2cc[n+]1C
InChIInChI=1S/C28H36NSi/c1-20-10-11-22(21-8-6-5-7-9-21)19-27(20)28-26-15-14-25(30(3,4)24-12-13-24)18-23(26)16-17-29(28)2/h10-11,14-19,21,24H,5-9,12-13H2,1-4H3/q+1
InChIKeyLGQQHQUYYIXOFU-UHFFFAOYSA-N
MW414.69 g/mol
LogP6.77
Rot. Bonds4

About [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane

[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane (PubChem CID 155637786) has the molecular formula C28H36NSi+ and a molecular weight of 414.69 g/mol. Its IUPAC name is [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane.

Molecular Properties

Compound Name[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
PubChem CID155637786
Molecular FormulaC28H36NSi+
Molecular Weight414.69 g/mol
Exact Mass414.26
IUPAC Name[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc([Si](C)(C)C3CC3)cc2cc[n+]1C
InChIInChI=1S/C28H36NSi/c1-20-10-11-22(21-8-6-5-7-9-21)19-27(20)28-26-15-14-25(30(3,4)24-12-13-24)18-23(26)16-17-29(28)2/h10-11,14-19,21,24H,5-9,12-13H2,1-4H3/q+1
InChIKeyLGQQHQUYYIXOFU-UHFFFAOYSA-N
XLogP6.77
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 56.77
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-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
CID 155637999
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
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

Frequently Asked Questions

What is the IUPAC name of [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane?
The IUPAC name of [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane (CID 155637786) is [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane.
What is the SMILES notation for [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane?
The canonical SMILES for [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane is Cc1ccc(C2CCCCC2)cc1-c1c2ccc([Si](C)(C)C3CC3)cc2cc[n+]1C.
What is the InChIKey of [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane?
The InChIKey is LGQQHQUYYIXOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NSi/c1-20-10-11-22(21-8-6-5-7-9-21)19-27(20)28-26-15-14-25(30(3,4)24-12-13-24)18-23(26)16-17-29(28)2/h10-11,14-19,21,24H,5-9,12-13H2,1-4H3/q+1.
What are the key properties of [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane?
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane has a molecular weight of 414.69 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane is sourced from PubChem (CID 155637786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).