[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

C27H30NSi+ — CID 158444881

IUPAC[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc([Si](C)(C)c3ccccc3)cc12
InChIInChI=1S/C27H30NSi/c1-19-12-13-20(2)26(16-19)27-25-15-14-24(18-22(25)17-21(3)28(27)4)29(5,6)23-10-8-7-9-11-23/h7-18H,1-6H3/q+1/i17D
InChIKeyONJRYWDZTXKXQX-OKWSDYJOSA-N
MW397.64 g/mol
LogP5.08
Rot. Bonds3

About [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (PubChem CID 158444881) has the molecular formula C27H30NSi+ and a molecular weight of 397.64 g/mol. Its IUPAC name is [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
PubChem CID158444881
Molecular FormulaC27H30NSi+
Molecular Weight397.64 g/mol
Exact Mass397.22
IUPAC Name[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc([Si](C)(C)c3ccccc3)cc12
InChIInChI=1S/C27H30NSi/c1-19-12-13-20(2)26(16-19)27-25-15-14-24(18-22(25)17-21(3)28(27)4)29(5,6)23-10-8-7-9-11-23/h7-18H,1-6H3/q+1/i17D
InChIKeyONJRYWDZTXKXQX-OKWSDYJOSA-N
XLogP5.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 55.08
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 [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane with MolForge

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Launch Full Analysis

Related Compounds

[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
[1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane;[3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158065412
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
4-deuterio-2,3-dimethyl-1-(2-methylphenyl)-6-propan-2-ylisoquinolin-2-ium;4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium;4-deuterio-2,3-dimethyl-6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;4-deuterio-2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159700126
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
dimethyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane;dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-pyridin-2-ylsilane;[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-pyridin-2-ylsilane
CID 161025655
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
CID 161447353
4-deuterio-2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium
CID 159700127
[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639415

Frequently Asked Questions

What is the IUPAC name of [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The IUPAC name of [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (CID 158444881) is [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The canonical SMILES for [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is [2H]c1c(C)[n+](C)c(-c2cc(C)ccc2C)c2ccc([Si](C)(C)c3ccccc3)cc12.
What is the InChIKey of [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The InChIKey is ONJRYWDZTXKXQX-OKWSDYJOSA-N. The full InChI is InChI=1S/C27H30NSi/c1-19-12-13-20(2)26(16-19)27-25-15-14-24(18-22(25)17-21(3)28(27)4)29(5,6)23-10-8-7-9-11-23/h7-18H,1-6H3/q+1/i17D.
What are the key properties of [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane has a molecular weight of 397.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 158444881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).