3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium

C29H38N+ — CID 161120621

IUPAC3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C([2H])(C)C)cc(C)c2C)c2ccc(C3CCC(C)(C)CC3)cc12
InChIInChI=1S/C29H38N/c1-19(2)25-16-20(3)21(4)27(18-25)28-26-9-8-23(17-24(26)12-15-30(28)7)22-10-13-29(5,6)14-11-22/h8-9,12,15-19,22H,10-11,13-14H2,1-7H3/q+1/i12D,15D,19D
InChIKeyUZNPZCPPWXQOCX-NIUDCFNCSA-N
MW403.65 g/mol
LogP7.76
Rot. Bonds3

About 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium

3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium (PubChem CID 161120621) has the molecular formula C29H38N+ and a molecular weight of 403.65 g/mol. Its IUPAC name is 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
PubChem CID161120621
Molecular FormulaC29H38N+
Molecular Weight403.65 g/mol
Exact Mass403.32
IUPAC Name3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
SMILES[2H]c1c([2H])[n+](C)c(-c2cc(C([2H])(C)C)cc(C)c2C)c2ccc(C3CCC(C)(C)CC3)cc12
InChIInChI=1S/C29H38N/c1-19(2)25-16-20(3)21(4)27(18-25)28-26-9-8-23(17-24(26)12-15-30(28)7)22-10-13-29(5,6)14-11-22/h8-9,12,15-19,22H,10-11,13-14H2,1-7H3/q+1/i12D,15D,19D
InChIKeyUZNPZCPPWXQOCX-NIUDCFNCSA-N
XLogP7.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639275
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
[3,4-dideuterio-1-[2,3-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159827721
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
6-cyclopentyl-3-deuterio-2-methyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 167346758
3,4-dideuterio-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957795
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-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159606041
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 159986211
3,4-dideuterio-6-isocyano-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 161389763
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 157157752

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium (CID 161120621) is 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium is [2H]c1c([2H])[n+](C)c(-c2cc(C([2H])(C)C)cc(C)c2C)c2ccc(C3CCC(C)(C)CC3)cc12.
What is the InChIKey of 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium?
The InChIKey is UZNPZCPPWXQOCX-NIUDCFNCSA-N. The full InChI is InChI=1S/C29H38N/c1-19(2)25-16-20(3)21(4)27(18-25)28-26-9-8-23(17-24(26)12-15-30(28)7)22-10-13-29(5,6)14-11-22/h8-9,12,15-19,22H,10-11,13-14H2,1-7H3/q+1/i12D,15D,19D.
What are the key properties of 3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium?
3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium has a molecular weight of 403.65 g/mol, XLogP of 7.76, 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-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 161120621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).