3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

C24H30N+ — CID 155639306

IUPAC3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
SMILES[2H]c1cc2ccc(C)cc2c(-c2cc(C(C)C)cc(C(C)C)c2C)[n+]1C
InChIInChI=1S/C24H30N/c1-15(2)20-13-21(16(3)4)18(6)22(14-20)24-23-12-17(5)8-9-19(23)10-11-25(24)7/h8-16H,1-7H3/q+1/i11D
InChIKeyJMIWHAPSOZKPIY-WORMITQPSA-N
MW333.52 g/mol
LogP6.19
Rot. Bonds3

About 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium

3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (PubChem CID 155639306) has the molecular formula C24H30N+ and a molecular weight of 333.52 g/mol. Its IUPAC name is 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
PubChem CID155639306
Molecular FormulaC24H30N+
Molecular Weight333.52 g/mol
Exact Mass333.24
IUPAC Name3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
SMILES[2H]c1cc2ccc(C)cc2c(-c2cc(C(C)C)cc(C(C)C)c2C)[n+]1C
InChIInChI=1S/C24H30N/c1-15(2)20-13-21(16(3)4)18(6)22(14-20)24-23-12-17(5)8-9-19(23)10-11-25(24)7/h8-16H,1-7H3/q+1/i11D
InChIKeyJMIWHAPSOZKPIY-WORMITQPSA-N
XLogP6.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium with MolForge

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Related Compounds

6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 159986211
3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639275
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638828
3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 161389763
3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
CID 158337815
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
diethyl-[2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 155638289
[3-deuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639415
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;1-(5-tert-butyl-2-methylphenyl)-4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-1-(2,3-dimethyl-5-propan-2-ylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium;4-deuterio-6-(2,2-dimethylpropyl)-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 157299032
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
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
ethane;3-methyl-6-propan-2-ylphenanthrene
CID 145088146

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
The IUPAC name of 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium (CID 155639306) is 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is [2H]c1cc2ccc(C)cc2c(-c2cc(C(C)C)cc(C(C)C)c2C)[n+]1C.
What is the InChIKey of 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
The InChIKey is JMIWHAPSOZKPIY-WORMITQPSA-N. The full InChI is InChI=1S/C24H30N/c1-15(2)20-13-21(16(3)4)18(6)22(14-20)24-23-12-17(5)8-9-19(23)10-11-25(24)7/h8-16H,1-7H3/q+1/i11D.
What are the key properties of 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium?
3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium has a molecular weight of 333.52 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 155639306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).