[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane

C27H30NSi+ — CID 155637585

IUPAC[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
SMILESCc1cc(-c2ccccc2)cc(-c2c3ccc([Si](C)(C)C)cc3cc[n+]2C)c1C
InChIInChI=1S/C27H30NSi/c1-19-16-23(21-10-8-7-9-11-21)18-26(20(19)2)27-25-13-12-24(29(4,5)6)17-22(25)14-15-28(27)3/h7-18H,1-6H3/q+1
InChIKeyVVLLFIJCDLFXRW-UHFFFAOYSA-N
MW396.63 g/mol
LogP6.16
Rot. Bonds3

About [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane

[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (PubChem CID 155637585) has the molecular formula C27H30NSi+ and a molecular weight of 396.63 g/mol. Its IUPAC name is [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
PubChem CID155637585
Molecular FormulaC27H30NSi+
Molecular Weight396.63 g/mol
Exact Mass396.21
IUPAC Name[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
SMILESCc1cc(-c2ccccc2)cc(-c2c3ccc([Si](C)(C)C)cc3cc[n+]2C)c1C
InChIInChI=1S/C27H30NSi/c1-19-16-23(21-10-8-7-9-11-21)18-26(20(19)2)27-25-13-12-24(29(4,5)6)17-22(25)14-15-28(27)3/h7-18H,1-6H3/q+1
InChIKeyVVLLFIJCDLFXRW-UHFFFAOYSA-N
XLogP6.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 56.16
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'}

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Related Compounds

[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane;trimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]silane;trimethyl-[2-methyl-1-(2,3,4,5-tetramethylphenyl)isoquinolin-2-ium-6-yl]silane;trimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 161105923
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane
CID 155638176
[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637944
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The IUPAC name of [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (CID 155637585) is [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.
What is the SMILES notation for [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The canonical SMILES for [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane is Cc1cc(-c2ccccc2)cc(-c2c3ccc([Si](C)(C)C)cc3cc[n+]2C)c1C.
What is the InChIKey of [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The InChIKey is VVLLFIJCDLFXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NSi/c1-19-16-23(21-10-8-7-9-11-21)18-26(20(19)2)27-25-13-12-24(29(4,5)6)17-22(25)14-15-28(27)3/h7-18H,1-6H3/q+1.
What are the key properties of [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane has a molecular weight of 396.63 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 155637585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).