2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium

C28H30NSi+ — CID 155638266

IUPAC2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
SMILESCc1ccc(-c2ccccc2)cc1-c1c2ccc([Si]3(C)CCCC3)cc2cc[n+]1C
InChIInChI=1S/C28H30NSi/c1-21-11-12-23(22-9-5-4-6-10-22)20-27(21)28-26-14-13-25(30(3)17-7-8-18-30)19-24(26)15-16-29(28)2/h4-6,9-16,19-20H,7-8,17-18H2,1-3H3/q+1
InChIKeyJOOFVOPGGGOXKI-UHFFFAOYSA-N
MW408.64 g/mol
LogP6.39
Rot. Bonds3

About 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium

2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium (PubChem CID 155638266) has the molecular formula C28H30NSi+ and a molecular weight of 408.64 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
PubChem CID155638266
Molecular FormulaC28H30NSi+
Molecular Weight408.64 g/mol
Exact Mass408.21
IUPAC Name2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
SMILESCc1ccc(-c2ccccc2)cc1-c1c2ccc([Si]3(C)CCCC3)cc2cc[n+]1C
InChIInChI=1S/C28H30NSi/c1-21-11-12-23(22-9-5-4-6-10-22)20-27(21)28-26-14-13-25(30(3)17-7-8-18-30)19-24(26)15-16-29(28)2/h4-6,9-16,19-20H,7-8,17-18H2,1-3H3/q+1
InChIKeyJOOFVOPGGGOXKI-UHFFFAOYSA-N
XLogP6.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 56.39
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 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium with MolForge

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Related Compounds

1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637702
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155637991
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749
1-(5-isocyano-2,3-dimethylphenyl)-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637874
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-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium (CID 155638266) is 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium is Cc1ccc(-c2ccccc2)cc1-c1c2ccc([Si]3(C)CCCC3)cc2cc[n+]1C.
What is the InChIKey of 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
The InChIKey is JOOFVOPGGGOXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NSi/c1-21-11-12-23(22-9-5-4-6-10-22)20-27(21)28-26-14-13-25(30(3)17-7-8-18-30)19-24(26)15-16-29(28)2/h4-6,9-16,19-20H,7-8,17-18H2,1-3H3/q+1.
What are the key properties of 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium?
2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium has a molecular weight of 408.64 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-5-phenylphenyl)-6-(1-methylsilolan-1-yl)isoquinolin-2-ium is sourced from PubChem (CID 155638266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).