[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

C29H34NSi+ — CID 162016601

IUPAC[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)ccc2C)c2ccc([Si](C)(C)c3ccccc3)cc12
InChIInChI=1S/C29H34NSi/c1-20(2)23-14-13-21(3)28(19-23)29-27-16-15-26(18-24(27)17-22(4)30(29)5)31(6,7)25-11-9-8-10-12-25/h8-20H,1-7H3/q+1/i17D
InChIKeyJQNRGSFJQJGLLU-OKWSDYJOSA-N
MW425.69 g/mol
LogP5.89
Rot. Bonds4

About [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (PubChem CID 162016601) has the molecular formula C29H34NSi+ and a molecular weight of 425.69 g/mol. Its IUPAC name is [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
PubChem CID162016601
Molecular FormulaC29H34NSi+
Molecular Weight425.69 g/mol
Exact Mass425.25
IUPAC Name[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C(C)C)ccc2C)c2ccc([Si](C)(C)c3ccccc3)cc12
InChIInChI=1S/C29H34NSi/c1-20(2)23-14-13-21(3)28(19-23)29-27-16-15-26(18-24(27)17-22(4)30(29)5)31(6,7)25-11-9-8-10-12-25/h8-20H,1-7H3/q+1/i17D
InChIKeyJQNRGSFJQJGLLU-OKWSDYJOSA-N
XLogP5.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.69
LogP ≤ 55.89
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-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane with MolForge

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Launch Full Analysis

Related Compounds

[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158444881
[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
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097
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
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639415
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-6-propan-2-ylisoquinolin-2-ium
CID 157412096

Frequently Asked Questions

What is the IUPAC name of [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The IUPAC name of [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (CID 162016601) is [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The canonical SMILES for [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is [2H]c1c(C)[n+](C)c(-c2cc(C(C)C)ccc2C)c2ccc([Si](C)(C)c3ccccc3)cc12.
What is the InChIKey of [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The InChIKey is JQNRGSFJQJGLLU-OKWSDYJOSA-N. The full InChI is InChI=1S/C29H34NSi/c1-20(2)23-14-13-21(3)28(19-23)29-27-16-15-26(18-24(27)17-22(4)30(29)5)31(6,7)25-11-9-8-10-12-25/h8-20H,1-7H3/q+1/i17D.
What are the key properties of [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane has a molecular weight of 425.69 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 162016601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).