6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C29H40N+ — CID 155639410

IUPAC6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2cc(C(C)(C)C)ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C
InChIInChI=1S/C29H40N/c1-19-24(17-22(28(5,6)7)18-25(19)29(8,9)10)26-23-13-12-21(27(2,3)4)16-20(23)14-15-30(26)11/h12-18H,1-11H3/q+1/i15D
InChIKeyVTASBYNVXJMQNN-RWFJLFJASA-N
MW403.65 g/mol
LogP7.53
Rot. Bonds1

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

6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155639410) has the molecular formula C29H40N+ and a molecular weight of 403.65 g/mol. Its IUPAC name is 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155639410
Molecular FormulaC29H40N+
Molecular Weight403.65 g/mol
Exact Mass403.32
IUPAC Name6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1cc2cc(C(C)(C)C)ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C
InChIInChI=1S/C29H40N/c1-19-24(17-22(28(5,6)7)18-25(19)29(8,9)10)26-23-13-12-21(27(2,3)4)16-20(23)14-15-30(26)11/h12-18H,1-11H3/q+1/i15D
InChIKeyVTASBYNVXJMQNN-RWFJLFJASA-N
XLogP7.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
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-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155639300
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
tert-butyl-[1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;tert-butyl-[1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane
CID 159014598
[1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane;[1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane;[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 159231593
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
6-tert-butyl-3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium
CID 161308245
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-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-pentan-3-ylisoquinolin-2-ium;3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]-6-pentan-3-ylisoquinolin-2-ium
CID 158913914
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155639410) is 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium is [2H]c1cc2cc(C(C)(C)C)ccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)[n+]1C.
What is the InChIKey of 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is VTASBYNVXJMQNN-RWFJLFJASA-N. The full InChI is InChI=1S/C29H40N/c1-19-24(17-22(28(5,6)7)18-25(19)29(8,9)10)26-23-13-12-21(27(2,3)4)16-20(23)14-15-30(26)11/h12-18H,1-11H3/q+1/i15D.
What are the key properties of 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 403.65 g/mol, XLogP of 7.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155639410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).