3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium

C32H46NSi+ — CID 155639300

IUPAC3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2cc(C3CC[Si](C)(C)CC3)ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C
InChIInChI=1S/C32H46NSi/c1-22-28(20-26(31(2,3)4)21-29(22)32(5,6)7)30-27-12-11-24(19-25(27)13-16-33(30)8)23-14-17-34(9,10)18-15-23/h11-13,16,19-21,23H,14-15,17-18H2,1-10H3/q+1/i16D
InChIKeyDFWZDMYXWXQOGM-QNLPYAOMSA-N
MW473.82 g/mol
LogP8.82
Rot. Bonds2

About 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium

3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium (PubChem CID 155639300) has the molecular formula C32H46NSi+ and a molecular weight of 473.82 g/mol. Its IUPAC name is 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
PubChem CID155639300
Molecular FormulaC32H46NSi+
Molecular Weight473.82 g/mol
Exact Mass473.35
IUPAC Name3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2cc(C3CC[Si](C)(C)CC3)ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C
InChIInChI=1S/C32H46NSi/c1-22-28(20-26(31(2,3)4)21-29(22)32(5,6)7)30-27-12-11-24(19-25(27)13-16-33(30)8)23-14-17-34(9,10)18-15-23/h11-13,16,19-21,23H,14-15,17-18H2,1-10H3/q+1/i16D
InChIKeyDFWZDMYXWXQOGM-QNLPYAOMSA-N
XLogP8.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.82
LogP ≤ 58.82
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-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
1-(5-tert-butyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium;3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium;methane
CID 161462097
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639275
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;1-(5-cyclopentyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128318
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
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
The IUPAC name of 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium (CID 155639300) is 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium is [2H]c1cc2cc(C3CC[Si](C)(C)CC3)ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C.
What is the InChIKey of 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
The InChIKey is DFWZDMYXWXQOGM-QNLPYAOMSA-N. The full InChI is InChI=1S/C32H46NSi/c1-22-28(20-26(31(2,3)4)21-29(22)32(5,6)7)30-27-12-11-24(19-25(27)13-16-33(30)8)23-14-17-34(9,10)18-15-23/h11-13,16,19-21,23H,14-15,17-18H2,1-10H3/q+1/i16D.
What are the key properties of 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium?
3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium has a molecular weight of 473.82 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155639300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).