1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium

C31H36NSi+ — CID 155637702

IUPAC1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
SMILESCc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc([Si]3(C)CCCCC3)cc2cc[n+]1C
InChIInChI=1S/C31H36NSi/c1-22-10-9-11-23(2)30(22)26-12-14-28(24(3)20-26)31-29-15-13-27(21-25(29)16-17-32(31)4)33(5)18-7-6-8-19-33/h9-17,20-21H,6-8,18-19H2,1-5H3/q+1
InChIKeyIKKVSMLKONRERN-UHFFFAOYSA-N
MW450.72 g/mol
LogP7.39
Rot. Bonds3

About 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium

1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium (PubChem CID 155637702) has the molecular formula C31H36NSi+ and a molecular weight of 450.72 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
PubChem CID155637702
Molecular FormulaC31H36NSi+
Molecular Weight450.72 g/mol
Exact Mass450.26
IUPAC Name1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
SMILESCc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc([Si]3(C)CCCCC3)cc2cc[n+]1C
InChIInChI=1S/C31H36NSi/c1-22-10-9-11-23(2)30(22)26-12-14-28(24(3)20-26)31-29-15-13-27(21-25(29)16-17-32(31)4)33(5)18-7-6-8-19-33/h9-17,20-21H,6-8,18-19H2,1-5H3/q+1
InChIKeyIKKVSMLKONRERN-UHFFFAOYSA-N
XLogP7.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 57.39
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-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium with MolForge

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Related Compounds

2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638266
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 155637731
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155637620
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689
1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637874
6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 155638658
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
CID 158983106
6-(14-hexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2,4,7,9,12(17),13,15,18,20,22-decaenyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 157061922

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
The IUPAC name of 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium (CID 155637702) is 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
The canonical SMILES for 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium is Cc1cc(-c2c(C)cccc2C)ccc1-c1c2ccc([Si]3(C)CCCCC3)cc2cc[n+]1C.
What is the InChIKey of 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
The InChIKey is IKKVSMLKONRERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36NSi/c1-22-10-9-11-23(2)30(22)26-12-14-28(24(3)20-26)31-29-15-13-27(21-25(29)16-17-32(31)4)33(5)18-7-6-8-19-33/h9-17,20-21H,6-8,18-19H2,1-5H3/q+1.
What are the key properties of 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium?
1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium has a molecular weight of 450.72 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium is sourced from PubChem (CID 155637702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).