6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium

C22H26N+ — CID 160809135

IUPAC6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1cc([2H])c(C)c(-c2c3ccc(C(C)(C)C)cc3cc(C)[n+]2C)c1
InChIInChI=1S/C22H26N/c1-15-9-7-8-10-19(15)21-20-12-11-18(22(3,4)5)14-17(20)13-16(2)23(21)6/h7-14H,1-6H3/q+1/i8D,9D
InChIKeyUKEUOOULJFRJOV-XETGXLELSA-N
MW306.47 g/mol
LogP5.25
Rot. Bonds1

About 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium

6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium (PubChem CID 160809135) has the molecular formula C22H26N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
PubChem CID160809135
Molecular FormulaC22H26N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILES[2H]c1cc([2H])c(C)c(-c2c3ccc(C(C)(C)C)cc3cc(C)[n+]2C)c1
InChIInChI=1S/C22H26N/c1-15-9-7-8-10-19(15)21-20-12-11-18(22(3,4)5)14-17(20)13-16(2)23(21)6/h7-14H,1-6H3/q+1/i8D,9D
InChIKeyUKEUOOULJFRJOV-XETGXLELSA-N
XLogP5.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.25
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-dideuterio-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159918149
6-tert-butyl-4-deuterio-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2,3-dimethylisoquinolin-2-ium
CID 158983106
1-(5-tert-butyl-2,3-dimethylphenyl)-6-fluoro-2,3-dimethylisoquinolin-2-ium
CID 158952542
1-(5-tert-butyl-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159986315
6-tert-butyl-3-deuterio-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639410
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
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
6-tert-butyl-1-methylnaphthalene
CID 3019609
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
1-(5-tert-butyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-pyridin-3-ylisoquinolin-2-ium
CID 158666797

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium (CID 160809135) is 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium is [2H]c1cc([2H])c(C)c(-c2c3ccc(C(C)(C)C)cc3cc(C)[n+]2C)c1.
What is the InChIKey of 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The InChIKey is UKEUOOULJFRJOV-XETGXLELSA-N. The full InChI is InChI=1S/C22H26N/c1-15-9-7-8-10-19(15)21-20-12-11-18(22(3,4)5)14-17(20)13-16(2)23(21)6/h7-14H,1-6H3/q+1/i8D,9D.
What are the key properties of 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium has a molecular weight of 306.47 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(3,5-dideuterio-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 160809135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).