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

C30H40NSi+ — CID 159606041

IUPAC[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)c2ccc([Si](C)(C)C)cc12
InChIInChI=1S/C30H40NSi/c1-21-28(23-12-8-9-13-23)19-25(22-10-6-7-11-22)20-29(21)30-27-15-14-26(32(3,4)5)18-24(27)16-17-31(30)2/h14-20,22-23H,6-13H2,1-5H3/q+1/i16D,17D
InChIKeyUYLSNCMSEUJPGH-OSLBFGEZSA-N
MW444.76 g/mol
LogP7.50
Rot. Bonds4

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

[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (PubChem CID 159606041) has the molecular formula C30H40NSi+ and a molecular weight of 444.76 g/mol. Its IUPAC name is [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
PubChem CID159606041
Molecular FormulaC30H40NSi+
Molecular Weight444.76 g/mol
Exact Mass444.31
IUPAC Name[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)c2ccc([Si](C)(C)C)cc12
InChIInChI=1S/C30H40NSi/c1-21-28(23-12-8-9-13-23)19-25(22-10-6-7-11-22)20-29(21)30-27-15-14-26(32(3,4)5)18-24(27)16-17-31(30)2/h14-20,22-23H,6-13H2,1-5H3/q+1/i16D,17D
InChIKeyUYLSNCMSEUJPGH-OSLBFGEZSA-N
XLogP7.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 57.50
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]-trimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 157157752
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
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
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
[3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159827721
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271

Frequently Asked Questions

What is the IUPAC name of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The IUPAC name of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane (CID 159606041) is [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane.
What is the SMILES notation for [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The canonical SMILES for [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane is [2H]c1c([2H])[n+](C)c(-c2cc(C3CCCC3)cc(C3CCCC3)c2C)c2ccc([Si](C)(C)C)cc12.
What is the InChIKey of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
The InChIKey is UYLSNCMSEUJPGH-OSLBFGEZSA-N. The full InChI is InChI=1S/C30H40NSi/c1-21-28(23-12-8-9-13-23)19-25(22-10-6-7-11-22)20-29(21)30-27-15-14-26(32(3,4)5)18-24(27)16-17-31(30)2/h14-20,22-23H,6-13H2,1-5H3/q+1/i16D,17D.
What are the key properties of [3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane?
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane has a molecular weight of 444.76 g/mol, XLogP of 7.50, 4 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]-trimethylsilane is sourced from PubChem (CID 159606041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).