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

C33H44N+ — CID 160957795

IUPAC3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C3CCCCC3)cc(C3CCCCC3)c2C)c2ccc(CC(C)C)cc12
InChIInChI=1S/C33H44N/c1-23(2)19-25-15-16-30-28(20-25)17-18-34(4)33(30)32-22-29(26-11-7-5-8-12-26)21-31(24(32)3)27-13-9-6-10-14-27/h15-18,20-23,26-27H,5-14,19H2,1-4H3/q+1/i17D,18D
InChIKeyKYTHTKIRLXNVMV-IUKNHUCNSA-N
MW456.73 g/mol
LogP8.93
Rot. Bonds5

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

3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (PubChem CID 160957795) has the molecular formula C33H44N+ and a molecular weight of 456.73 g/mol. Its IUPAC name is 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
PubChem CID160957795
Molecular FormulaC33H44N+
Molecular Weight456.73 g/mol
Exact Mass456.36
IUPAC Name3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C3CCCCC3)cc(C3CCCCC3)c2C)c2ccc(CC(C)C)cc12
InChIInChI=1S/C33H44N/c1-23(2)19-25-15-16-30-28(20-25)17-18-34(4)33(30)32-22-29(26-11-7-5-8-12-26)21-31(24(32)3)27-13-9-6-10-14-27/h15-18,20-23,26-27H,5-14,19H2,1-4H3/q+1/i17D,18D
InChIKeyKYTHTKIRLXNVMV-IUKNHUCNSA-N
XLogP8.93
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 58.93
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-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium with MolForge

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Related Compounds

[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159606041
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
6-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639357
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 157157752
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
3,4-dideuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 158128322
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
CID 161120621

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The IUPAC name of 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium (CID 160957795) is 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium.
What is the SMILES notation for 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The canonical SMILES for 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is [2H]c1c([2H])[n+](C)c(-c2cc(C3CCCCC3)cc(C3CCCCC3)c2C)c2ccc(CC(C)C)cc12.
What is the InChIKey of 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
The InChIKey is KYTHTKIRLXNVMV-IUKNHUCNSA-N. The full InChI is InChI=1S/C33H44N/c1-23(2)19-25-15-16-30-28(20-25)17-18-34(4)33(30)32-22-29(26-11-7-5-8-12-26)21-31(24(32)3)27-13-9-6-10-14-27/h15-18,20-23,26-27H,5-14,19H2,1-4H3/q+1/i17D,18D.
What are the key properties of 3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium?
3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium has a molecular weight of 456.73 g/mol, XLogP of 8.93, 5 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-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium is sourced from PubChem (CID 160957795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).