1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium

C20H18NO+ — CID 166054769

IUPAC1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium
SMILESCc1c(-c2cc(C)c3ccccc3[n+]2C)oc2ccccc12
InChIInChI=1S/C20H18NO/c1-13-12-18(21(3)17-10-6-4-8-15(13)17)20-14(2)16-9-5-7-11-19(16)22-20/h4-12H,1-3H3/q+1
InChIKeySZSDUPHQVXWYAM-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.69
Rot. Bonds1

About 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium

1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium (PubChem CID 166054769) has the molecular formula C20H18NO+ and a molecular weight of 288.37 g/mol. Its IUPAC name is 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium
PubChem CID166054769
Molecular FormulaC20H18NO+
Molecular Weight288.37 g/mol
Exact Mass288.14
IUPAC Name1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium
SMILESCc1c(-c2cc(C)c3ccccc3[n+]2C)oc2ccccc12
InChIInChI=1S/C20H18NO/c1-13-12-18(21(3)17-10-6-4-8-15(13)17)20-14(2)16-9-5-7-11-19(16)22-20/h4-12H,1-3H3/q+1
InChIKeySZSDUPHQVXWYAM-UHFFFAOYSA-N
XLogP4.69
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.69
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'}

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Related Compounds

1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
CID 146947606
trimethyl-[1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium-4-yl]silane
CID 166054887
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran
CID 51050774
3-methyl-2-naphthalen-2-yl-1-benzofuran
CID 54024232
4-(1,4-dimethylquinolin-1-ium-2-yl)-3-methyl-9-phenylcarbazole
CID 123557838
dimethyl-[1-methyl-2-(3-methyldibenzofuran-4-yl)quinolin-1-ium-4-yl]-phenylsilane
CID 164807935
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-propan-2-ylquinolin-1-ium-4-yl]-trimethylsilane
CID 164808000
9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole
CID 171458896
2,3-dimethyl-1-benzofuran;ethane
CID 142047308
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
3-(3-methyl-1-benzofuran-2-yl)pyridine
CID 122397870

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium (CID 166054769) is 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium is Cc1c(-c2cc(C)c3ccccc3[n+]2C)oc2ccccc12.
What is the InChIKey of 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium?
The InChIKey is SZSDUPHQVXWYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO/c1-13-12-18(21(3)17-10-6-4-8-15(13)17)20-14(2)16-9-5-7-11-19(16)22-20/h4-12H,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium?
1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium has a molecular weight of 288.37 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium is sourced from PubChem (CID 166054769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).