6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium

C30H34N+ — CID 158983106

IUPAC6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccc(-c3c(C)cccc3C)cc2C)c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C30H34N/c1-19-10-9-11-20(2)28(19)23-12-14-26(21(3)16-23)29-27-15-13-25(30(5,6)7)18-24(27)17-22(4)31(29)8/h9-18H,1-8H3/q+1/i17D
InChIKeyXPUDFXYWWGIRBT-OKWSDYJOSA-N
MW409.62 g/mol
LogP7.53
Rot. Bonds2

About 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium

6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium (PubChem CID 158983106) has the molecular formula C30H34N+ and a molecular weight of 409.62 g/mol. Its IUPAC name is 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
PubChem CID158983106
Molecular FormulaC30H34N+
Molecular Weight409.62 g/mol
Exact Mass409.27
IUPAC Name6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2ccc(-c3c(C)cccc3C)cc2C)c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C30H34N/c1-19-10-9-11-20(2)28(19)23-12-14-26(21(3)16-23)29-27-15-13-25(30(5,6)7)18-24(27)17-22(4)31(29)8/h9-18H,1-8H3/q+1/i17D
InChIKeyXPUDFXYWWGIRBT-OKWSDYJOSA-N
XLogP7.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160809135
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797
4-deuterio-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
CID 159204973
1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methyl-6-(1-methylsilinan-1-yl)isoquinolin-2-ium
CID 155637702
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 155637731
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155637620
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689
6-tert-butyl-1-methylnaphthalene
CID 3019609
3-deuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium;1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium;6-(2,2-dimethylpropyl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium;methane
CID 157066707
6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 155638658

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium (CID 158983106) is 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2ccc(-c3c(C)cccc3C)cc2C)c2ccc(C(C)(C)C)cc12.
What is the InChIKey of 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium?
The InChIKey is XPUDFXYWWGIRBT-OKWSDYJOSA-N. The full InChI is InChI=1S/C30H34N/c1-19-10-9-11-20(2)28(19)23-12-14-26(21(3)16-23)29-27-15-13-25(30(5,6)7)18-24(27)17-22(4)31(29)8/h9-18H,1-8H3/q+1/i17D.
What are the key properties of 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium?
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium has a molecular weight of 409.62 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 158983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).