6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium

C20H23N2+ — CID 155639106

IUPAC6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
SMILESCc1ccncc1-c1c2ccc(C(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C20H23N2/c1-14-8-10-21-13-18(14)19-17-7-6-16(20(2,3)4)12-15(17)9-11-22(19)5/h6-13H,1-5H3/q+1
InChIKeyPBBXLZQUDOHEOA-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.33
Rot. Bonds1

About 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium

6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium (PubChem CID 155639106) has the molecular formula C20H23N2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
PubChem CID155639106
Molecular FormulaC20H23N2+
Molecular Weight291.42 g/mol
Exact Mass291.19
IUPAC Name6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
SMILESCc1ccncc1-c1c2ccc(C(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C20H23N2/c1-14-8-10-21-13-18(14)19-17-7-6-16(20(2,3)4)12-15(17)9-11-22(19)5/h6-13H,1-5H3/q+1
InChIKeyPBBXLZQUDOHEOA-UHFFFAOYSA-N
XLogP4.33
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
[1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane;[1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane;[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-triethylsilane
CID 159231593
tert-butyl-[1-(5-tert-butyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;tert-butyl-[1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane;tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethylsilane
CID 159014598
6-(2-bicyclo[2.2.1]heptanyl)-1-(5-tert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638564
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
2-methyl-1-(2-methyl-4-phenylphenyl)-6-pyridin-3-ylisoquinolin-2-ium
CID 155638920
ditert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-methylsilane
CID 155637581
6-(2,4-dimethylpentan-3-yl)-2,3-dimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 159165051
6-isocyano-2-methyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium
CID 155638923
tert-butyl-[1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155637945
1-(5-tert-butyl-2,3-dimethylphenyl)-2-methyl-6-(2-propan-2-ylpyrimidin-4-yl)isoquinolin-2-ium
CID 166054855

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
The IUPAC name of 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium (CID 155639106) is 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium.
What is the SMILES notation for 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
The canonical SMILES for 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium is Cc1ccncc1-c1c2ccc(C(C)(C)C)cc2cc[n+]1C.
What is the InChIKey of 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
The InChIKey is PBBXLZQUDOHEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2/c1-14-8-10-21-13-18(14)19-17-7-6-16(20(2,3)4)12-15(17)9-11-22(19)5/h6-13H,1-5H3/q+1.
What are the key properties of 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium?
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium has a molecular weight of 291.42 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium is sourced from PubChem (CID 155639106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).