1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium

C34H46NSi+ — CID 155638124

IUPAC1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
SMILESCc1c(-c2c3ccc([Si]4(C)CCCC4)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H46NSi/c1-25-32(27-14-8-5-9-15-27)23-29(26-12-6-4-7-13-26)24-33(25)34-31-17-16-30(36(3)20-10-11-21-36)22-28(31)18-19-35(34)2/h16-19,22-24,26-27H,4-15,20-21H2,1-3H3/q+1
InChIKeyJZZUTYYIRZZPIW-UHFFFAOYSA-N
MW496.84 g/mol
LogP8.81
Rot. Bonds4

About 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium

1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium (PubChem CID 155638124) has the molecular formula C34H46NSi+ and a molecular weight of 496.84 g/mol. Its IUPAC name is 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
PubChem CID155638124
Molecular FormulaC34H46NSi+
Molecular Weight496.84 g/mol
Exact Mass496.34
IUPAC Name1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
SMILESCc1c(-c2c3ccc([Si]4(C)CCCC4)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C34H46NSi/c1-25-32(27-14-8-5-9-15-27)23-29(26-12-6-4-7-13-26)24-33(25)34-31-17-16-30(36(3)20-10-11-21-36)22-28(31)18-19-35(34)2/h16-19,22-24,26-27H,4-15,20-21H2,1-3H3/q+1
InChIKeyJZZUTYYIRZZPIW-UHFFFAOYSA-N
XLogP8.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 58.81
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-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium with MolForge

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Related Compounds

1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464
1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637874
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
6-(1-adamantyl)-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 161270561
1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637702
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639357
2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638266
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The IUPAC name of 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium (CID 155638124) is 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The canonical SMILES for 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium is Cc1c(-c2c3ccc([Si]4(C)CCCC4)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The InChIKey is JZZUTYYIRZZPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46NSi/c1-25-32(27-14-8-5-9-15-27)23-29(26-12-6-4-7-13-26)24-33(25)34-31-17-16-30(36(3)20-10-11-21-36)22-28(31)18-19-35(34)2/h16-19,22-24,26-27H,4-15,20-21H2,1-3H3/q+1.
What are the key properties of 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium has a molecular weight of 496.84 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium is sourced from PubChem (CID 155638124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).