3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium

C21H24N+ — CID 155638828

IUPAC3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
SMILES[2H]c1cc2cc(C)ccc2c(-c2cc(C(C)C)ccc2C)[n+]1C
InChIInChI=1S/C21H24N/c1-14(2)17-8-7-16(4)20(13-17)21-19-9-6-15(3)12-18(19)10-11-22(21)5/h6-14H,1-5H3/q+1/i11D
InChIKeyNUIQYWOKMSDNFJ-WORMITQPSA-N
MW291.44 g/mol
LogP5.07
Rot. Bonds2

About 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium

3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium (PubChem CID 155638828) has the molecular formula C21H24N+ and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium.

Molecular Properties

Compound Name3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
PubChem CID155638828
Molecular FormulaC21H24N+
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
SMILES[2H]c1cc2cc(C)ccc2c(-c2cc(C(C)C)ccc2C)[n+]1C
InChIInChI=1S/C21H24N/c1-14(2)17-8-7-16(4)20(13-17)21-19-9-6-15(3)12-18(19)10-11-22(21)5/h6-14H,1-5H3/q+1/i11D
InChIKeyNUIQYWOKMSDNFJ-WORMITQPSA-N
XLogP5.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.07
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

2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium
CID 155638527
3-deuterio-2,6-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 155638697
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 155637639
3-deuterio-2,7-dimethyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639306
2-methyl-1-(3-methylnaphthalen-2-yl)-6-propan-2-ylisoquinolin-2-ium
CID 155638091
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639275
6-butan-2-yl-3,4-dideuterio-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 159986211
[4-deuterio-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162016601
2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 160920902
3,4-dideuterio-2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)-6-propan-2-ylisoquinolin-2-ium
CID 158337815
[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triphenylsilane
CID 155638155

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
The IUPAC name of 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium (CID 155638828) is 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium.
What is the SMILES notation for 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
The canonical SMILES for 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium is [2H]c1cc2cc(C)ccc2c(-c2cc(C(C)C)ccc2C)[n+]1C.
What is the InChIKey of 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
The InChIKey is NUIQYWOKMSDNFJ-WORMITQPSA-N. The full InChI is InChI=1S/C21H24N/c1-14(2)17-8-7-16(4)20(13-17)21-19-9-6-15(3)12-18(19)10-11-22(21)5/h6-14H,1-5H3/q+1/i11D.
What are the key properties of 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium?
3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium has a molecular weight of 291.44 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2,6-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium is sourced from PubChem (CID 155638828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).