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

C34H36NSi+ — CID 155639415

IUPAC[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)[n+]1C
InChIInChI=1S/C34H36NSi/c1-24(2)32-22-28(26-13-9-7-10-14-26)23-33(25(32)3)34-31-18-17-30(21-27(31)19-20-35(34)4)36(5,6)29-15-11-8-12-16-29/h7-24H,1-6H3/q+1/i20D
InChIKeyIBXRVVZXVUOZGW-YVHRXSIGSA-N
MW487.76 g/mol
LogP7.25
Rot. Bonds5

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

[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (PubChem CID 155639415) has the molecular formula C34H36NSi+ and a molecular weight of 487.76 g/mol. Its IUPAC name is [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
PubChem CID155639415
Molecular FormulaC34H36NSi+
Molecular Weight487.76 g/mol
Exact Mass487.27
IUPAC Name[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)[n+]1C
InChIInChI=1S/C34H36NSi/c1-24(2)32-22-28(26-13-9-7-10-14-26)23-33(25(32)3)34-31-18-17-30(21-27(31)19-20-35(34)4)36(5,6)29-15-11-8-12-16-29/h7-24H,1-6H3/q+1/i20D
InChIKeyIBXRVVZXVUOZGW-YVHRXSIGSA-N
XLogP7.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.76
LogP ≤ 57.25
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 [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane with MolForge

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Launch Full Analysis

Related Compounds

triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
CID 158337815
tert-butyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane;dimethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-phenylsilane;methyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane;[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-triphenylsilane
CID 158962107
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
[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-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
3-deuterio-6-(1,1-dimethylsilinan-4-yl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-(2,3-dimethyl-5-phenylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium;6-(1,1-dimethylsilinan-4-yl)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium;6-(1,1-dimethylsilinan-4-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 159939574
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 157157752

Frequently Asked Questions

What is the IUPAC name of [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The IUPAC name of [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (CID 155639415) is [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The canonical SMILES for [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is [2H]c1cc2cc([Si](C)(C)c3ccccc3)ccc2c(-c2cc(-c3ccccc3)cc(C(C)C)c2C)[n+]1C.
What is the InChIKey of [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The InChIKey is IBXRVVZXVUOZGW-YVHRXSIGSA-N. The full InChI is InChI=1S/C34H36NSi/c1-24(2)32-22-28(26-13-9-7-10-14-26)23-33(25(32)3)34-31-18-17-30(21-27(31)19-20-35(34)4)36(5,6)29-15-11-8-12-16-29/h7-24H,1-6H3/q+1/i20D.
What are the key properties of [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane has a molecular weight of 487.76 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 155639415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).