3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium

C29H40N+ — CID 158128322

IUPAC3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)c2ccc(CC(C)C)cc12
InChIInChI=1S/C29H40N/c1-19(2)15-21-11-12-24-22(16-21)13-14-30(10)27(24)25-17-23(28(4,5)6)18-26(20(25)3)29(7,8)9/h11-14,16-19H,15H2,1-10H3/q+1/i13D,14D
InChIKeyWBLPMWPDWILXCU-FLZZRPEZSA-N
MW404.66 g/mol
LogP7.43
Rot. Bonds3

About 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium

3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 158128322) has the molecular formula C29H40N+ and a molecular weight of 404.66 g/mol. Its IUPAC name is 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID158128322
Molecular FormulaC29H40N+
Molecular Weight404.66 g/mol
Exact Mass404.33
IUPAC Name3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)c2ccc(CC(C)C)cc12
InChIInChI=1S/C29H40N/c1-19(2)15-21-11-12-24-22(16-21)13-14-30(10)27(24)25-17-23(28(4,5)6)18-26(20(25)3)29(7,8)9/h11-14,16-19H,15H2,1-10H3/q+1/i13D,14D
InChIKeyWBLPMWPDWILXCU-FLZZRPEZSA-N
XLogP7.43
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 57.43
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-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

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
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957795
3,4-dideuterio-6-(2,2-dimethylpropyl)-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 160742303
3-(5-tert-butyl-2,3-dimethylphenyl)-2,4-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592435
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)-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
[1-(5-tert-butyl-2,3-dimethylphenyl)-3-deuterio-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 176592449
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-1-(3,5-ditert-butyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155639300
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (CID 158128322) is 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is [2H]c1c([2H])[n+](C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2C)c2ccc(CC(C)C)cc12.
What is the InChIKey of 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is WBLPMWPDWILXCU-FLZZRPEZSA-N. The full InChI is InChI=1S/C29H40N/c1-19(2)15-21-11-12-24-22(16-21)13-14-30(10)27(24)25-17-23(28(4,5)6)18-26(20(25)3)29(7,8)9/h11-14,16-19H,15H2,1-10H3/q+1/i13D,14D.
What are the key properties of 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium has a molecular weight of 404.66 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 158128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).