6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium

C21H24N+ — CID 170404904

IUPAC6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
SMILESCc1ccccc1-c1ccc2cc(C(C)(C)C)ccc2[n+]1C
InChIInChI=1S/C21H24N/c1-15-8-6-7-9-18(15)20-12-10-16-14-17(21(2,3)4)11-13-19(16)22(20)5/h6-14H,1-5H3/q+1
InChIKeyFTYQSSPRBTZWOY-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.94
Rot. Bonds1

About 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium

6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 170404904) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

Compound Name6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
PubChem CID170404904
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
SMILESCc1ccccc1-c1ccc2cc(C(C)(C)C)ccc2[n+]1C
InChIInChI=1S/C21H24N/c1-15-8-6-7-9-18(15)20-12-10-16-14-17(21(2,3)4)11-13-19(16)22(20)5/h6-14H,1-5H3/q+1
InChIKeyFTYQSSPRBTZWOY-UHFFFAOYSA-N
XLogP4.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(1-methylnaphthalen-2-yl)-6-(trifluoromethyl)quinolin-1-ium
CID 166054761
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
4-fluoro-1,6-dimethyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466967
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
5-tert-butyl-2-(2-methylphenyl)-1H-indole
CID 131887127
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
CID 170405693
2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium
CID 157436828
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
CID 176787698
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The IUPAC name of 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 170404904) is 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium.
What is the SMILES notation for 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The canonical SMILES for 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium is Cc1ccccc1-c1ccc2cc(C(C)(C)C)ccc2[n+]1C.
What is the InChIKey of 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
The InChIKey is FTYQSSPRBTZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N/c1-15-8-6-7-9-18(15)20-12-10-16-14-17(21(2,3)4)11-13-19(16)22(20)5/h6-14H,1-5H3/q+1.
What are the key properties of 6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium?
6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 290.43 g/mol, XLogP of 4.94, 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-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 170404904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).