5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium

C21H28N+ — CID 162785540

IUPAC5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
SMILES[2H]C1CCC([2H])(C(C)(C)C)c2cc[n+](C)c(-c3ccccc3C)c21
InChIInChI=1S/C21H28N/c1-15-9-6-7-10-16(15)20-18-11-8-12-19(21(2,3)4)17(18)13-14-22(20)5/h6-7,9-10,13-14,19H,8,11-12H2,1-5H3/q+1/i11D,19D
InChIKeyUENYMBFORKISSK-VVFKZLOJSA-N
MW296.47 g/mol
LogP4.95
Rot. Bonds1

About 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium

5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium (PubChem CID 162785540) has the molecular formula C21H28N+ and a molecular weight of 296.47 g/mol. Its IUPAC name is 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium.

Molecular Properties

Compound Name5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
PubChem CID162785540
Molecular FormulaC21H28N+
Molecular Weight296.47 g/mol
Exact Mass296.23
IUPAC Name5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
SMILES[2H]C1CCC([2H])(C(C)(C)C)c2cc[n+](C)c(-c3ccccc3C)c21
InChIInChI=1S/C21H28N/c1-15-9-6-7-10-16(15)20-18-11-8-12-19(21(2,3)4)17(18)13-14-22(20)5/h6-7,9-10,13-14,19H,8,11-12H2,1-5H3/q+1/i11D,19D
InChIKeyUENYMBFORKISSK-VVFKZLOJSA-N
XLogP4.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 54.95
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

6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
CID 140944399
5-methyl-4-(2-methylphenyl)-1a,7b-dihydro-1H-cyclopropa[f]isoquinolin-5-ium
CID 162269712
2-methyl-1-(2-methylphenyl)-5H-indeno[1,2-c]pyridin-2-ium
CID 59583170
5-(1-deuteriocyclohexyl)-1-methyl-6-(2-methylphenyl)pyrimidin-1-ium
CID 140881322
3-cyclohexyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881300
2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium
CID 161363850
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 161077986
21-methyl-20-(2-methylphenyl)-14,17-diaza-21-azoniahexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,13,15,17,19(24),20,22-undecaene
CID 140861395
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
3-(1-deuteriocyclopentyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
CID 140881375

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium?
The IUPAC name of 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium (CID 162785540) is 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium.
What is the SMILES notation for 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium?
The canonical SMILES for 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium is [2H]C1CCC([2H])(C(C)(C)C)c2cc[n+](C)c(-c3ccccc3C)c21.
What is the InChIKey of 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium?
The InChIKey is UENYMBFORKISSK-VVFKZLOJSA-N. The full InChI is InChI=1S/C21H28N/c1-15-9-6-7-10-16(15)20-18-11-8-12-19(21(2,3)4)17(18)13-14-22(20)5/h6-7,9-10,13-14,19H,8,11-12H2,1-5H3/q+1/i11D,19D.
What are the key properties of 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium?
5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium has a molecular weight of 296.47 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium is sourced from PubChem (CID 162785540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).