3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

C24H30N+ — CID 160742303

IUPAC3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12
InChIInChI=1S/C24H30N/c1-16-12-17(2)18(3)22(13-16)23-21-9-8-19(15-24(4,5)6)14-20(21)10-11-25(23)7/h8-14H,15H2,1-7H3/q+1/i10D,11D
InChIKeyUDTKMYYUBVVHLZ-MIBQVNFTSA-N
MW334.52 g/mol
LogP5.85
Rot. Bonds2

About 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium

3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (PubChem CID 160742303) has the molecular formula C24H30N+ and a molecular weight of 334.52 g/mol. Its IUPAC name is 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
PubChem CID160742303
Molecular FormulaC24H30N+
Molecular Weight334.52 g/mol
Exact Mass334.25
IUPAC Name3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12
InChIInChI=1S/C24H30N/c1-16-12-17(2)18(3)22(13-16)23-21-9-8-19(15-24(4,5)6)14-20(21)10-11-25(23)7/h8-14H,15H2,1-7H3/q+1/i10D,11D
InChIKeyUDTKMYYUBVVHLZ-MIBQVNFTSA-N
XLogP5.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium with MolForge

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Related Compounds

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
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322
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
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
1-(2,5-dimethylphenyl)-6-(2,2-dimethylpropyl)-2,4-dimethylisoquinolin-2-ium
CID 153466928
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
[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-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
CID 162030564
6-(2,2-dimethylpropyl)-2-methyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 155639193
3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957795
6-(2,2-dimethylpropyl)-2,4-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 153466881

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The IUPAC name of 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium (CID 160742303) is 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The canonical SMILES for 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is [2H]c1c([2H])[n+](C)c(-c2cc(C)cc(C)c2C)c2ccc(CC(C)(C)C)cc12.
What is the InChIKey of 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
The InChIKey is UDTKMYYUBVVHLZ-MIBQVNFTSA-N. The full InChI is InChI=1S/C24H30N/c1-16-12-17(2)18(3)22(13-16)23-21-9-8-19(15-24(4,5)6)14-20(21)10-11-25(23)7/h8-14H,15H2,1-7H3/q+1/i10D,11D.
What are the key properties of 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium?
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium has a molecular weight of 334.52 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 160742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).