4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium

C24H26NS+ — CID 166054723

IUPAC4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium
SMILESCc1c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)sc2ccccc12
InChIInChI=1S/C24H26NS/c1-16-18-10-7-9-13-22(18)26-23(16)21-14-17(15-24(2,3)4)19-11-6-8-12-20(19)25(21)5/h6-14H,15H2,1-5H3/q+1
InChIKeyDZEXVWTXGXHQQB-UHFFFAOYSA-N
MW360.55 g/mol
LogP6.44
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium

4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium (PubChem CID 166054723) has the molecular formula C24H26NS+ and a molecular weight of 360.55 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium
PubChem CID166054723
Molecular FormulaC24H26NS+
Molecular Weight360.55 g/mol
Exact Mass360.18
IUPAC Name4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium
SMILESCc1c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)sc2ccccc12
InChIInChI=1S/C24H26NS/c1-16-18-10-7-9-13-22(18)26-23(16)21-14-17(15-24(2,3)4)19-11-6-8-12-20(19)25(21)5/h6-14H,15H2,1-5H3/q+1
InChIKeyDZEXVWTXGXHQQB-UHFFFAOYSA-N
XLogP6.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium-4-yl]silane
CID 166054887
1-(2,2-dimethylpropyl)dibenzothiophene
CID 139500455
4-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-4-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158470585
14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140871224
2-(2,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
CID 161057723
1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium
CID 166054769
CID 123801597
CID 123801597
2-ethyl-3,4,5-trimethyl-6-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 91230054
2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium
CID 160773137
azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 162231229
2,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1-methyl-5-propylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 163552298

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium (CID 166054723) is 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium is Cc1c(-c2cc(CC(C)(C)C)c3ccccc3[n+]2C)sc2ccccc12.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium?
The InChIKey is DZEXVWTXGXHQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26NS/c1-16-18-10-7-9-13-22(18)26-23(16)21-14-17(15-24(2,3)4)19-11-6-8-12-20(19)25(21)5/h6-14H,15H2,1-5H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium?
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium has a molecular weight of 360.55 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium is sourced from PubChem (CID 166054723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).