4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium

C23H28N+ — CID 161447353

IUPAC4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(CC)cc(CC)c2C)c2ccc(C)cc12
InChIInChI=1S/C23H28N/c1-7-18-13-19(8-2)17(5)22(14-18)23-21-10-9-15(3)11-20(21)12-16(4)24(23)6/h9-14H,7-8H2,1-6H3/q+1/i12D
InChIKeyXHHUUEUHICUEJZ-UQBWLURTSA-N
MW319.49 g/mol
LogP5.38
Rot. Bonds3

About 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium

4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium (PubChem CID 161447353) has the molecular formula C23H28N+ and a molecular weight of 319.49 g/mol. Its IUPAC name is 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium.

Molecular Properties

Compound Name4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
PubChem CID161447353
Molecular FormulaC23H28N+
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(CC)cc(CC)c2C)c2ccc(C)cc12
InChIInChI=1S/C23H28N/c1-7-18-13-19(8-2)17(5)22(14-18)23-21-10-9-15(3)11-20(21)12-16(4)24(23)6/h9-14H,7-8H2,1-6H3/q+1/i12D
InChIKeyXHHUUEUHICUEJZ-UQBWLURTSA-N
XLogP5.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.38
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

1-(3,5-diethyl-2-methylphenyl)-6-(2,2-dimethylpropyl)-2,3-dimethylisoquinolin-2-ium
CID 162030564
4-deuterio-6-(2,4-dimethylpentan-3-yl)-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158724097
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897
6-cyclopentyl-1-(3,5-diethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158411713
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
4-deuterio-2,3,7-trimethyl-6-pentan-3-yl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158690405
1-(5-ethyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 157467643
3-ethyl-1,2,6-trimethylnaphthalene
CID 91078204
[4-deuterio-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 158444881
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
CID 157391331

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium?
The IUPAC name of 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium (CID 161447353) is 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium.
What is the SMILES notation for 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium?
The canonical SMILES for 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium is [2H]c1c(C)[n+](C)c(-c2cc(CC)cc(CC)c2C)c2ccc(C)cc12.
What is the InChIKey of 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium?
The InChIKey is XHHUUEUHICUEJZ-UQBWLURTSA-N. The full InChI is InChI=1S/C23H28N/c1-7-18-13-19(8-2)17(5)22(14-18)23-21-10-9-15(3)11-20(21)12-16(4)24(23)6/h9-14H,7-8H2,1-6H3/q+1/i12D.
What are the key properties of 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium?
4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium has a molecular weight of 319.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-1-(3,5-diethyl-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium is sourced from PubChem (CID 161447353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).