[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

C35H42NSi+ — CID 157157752

IUPAC[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)c2ccc([Si](C)(C)c3ccccc3)cc12
InChIInChI=1S/C35H42NSi/c1-25-33(27-14-10-11-15-27)23-29(26-12-8-9-13-26)24-34(25)35-32-19-18-31(22-28(32)20-21-36(35)2)37(3,4)30-16-6-5-7-17-30/h5-7,16-24,26-27H,8-15H2,1-4H3/q+1/i20D,21D
InChIKeyQRKPKTAAISFTLV-UOGXKHCZSA-N
MW506.83 g/mol
LogP7.78
Rot. Bonds5

About [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (PubChem CID 157157752) has the molecular formula C35H42NSi+ and a molecular weight of 506.83 g/mol. Its IUPAC name is [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
PubChem CID157157752
Molecular FormulaC35H42NSi+
Molecular Weight506.83 g/mol
Exact Mass506.32
IUPAC Name[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)c2ccc([Si](C)(C)c3ccccc3)cc12
InChIInChI=1S/C35H42NSi/c1-25-33(27-14-10-11-15-27)23-29(26-12-8-9-13-26)24-34(25)35-32-19-18-31(22-28(32)20-21-36(35)2)37(3,4)30-16-6-5-7-17-30/h5-7,16-24,26-27H,8-15H2,1-4H3/q+1/i20D,21D
InChIKeyQRKPKTAAISFTLV-UOGXKHCZSA-N
XLogP7.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 57.78
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 [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane with MolForge

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Launch Full Analysis

Related Compounds

[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159606041
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957795
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639357
[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155637662
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
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

Frequently Asked Questions

What is the IUPAC name of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The IUPAC name of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (CID 157157752) is [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The canonical SMILES for [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is [2H]c1c([2H])[n+](C)c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)c2ccc([Si](C)(C)c3ccccc3)cc12.
What is the InChIKey of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The InChIKey is QRKPKTAAISFTLV-UOGXKHCZSA-N. The full InChI is InChI=1S/C35H42NSi/c1-25-33(27-14-10-11-15-27)23-29(26-12-8-9-13-26)24-34(25)35-32-19-18-31(22-28(32)20-21-36(35)2)37(3,4)30-16-6-5-7-17-30/h5-7,16-24,26-27H,8-15H2,1-4H3/q+1/i20D,21D.
What are the key properties of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane has a molecular weight of 506.83 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 157157752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).