2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C23H25N2O+ — CID 123159952

IUPAC2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(CC(C)(C)C)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C23H25N2O/c1-15-9-11-17-18-12-10-16(14-23(2,3)4)24-22(18)26-21(17)20(15)19-8-6-7-13-25(19)5/h6-13H,14H2,1-5H3/q+1
InChIKeyHYJNGOKQSNBMEC-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.37
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 123159952) has the molecular formula C23H25N2O+ and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID123159952
Molecular FormulaC23H25N2O+
Molecular Weight345.47 g/mol
Exact Mass345.20
IUPAC Name2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(CC(C)(C)C)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C23H25N2O/c1-15-9-11-17-18-12-10-16(14-23(2,3)4)24-22(18)26-21(17)20(15)19-8-6-7-13-25(19)5/h6-13H,14H2,1-5H3/q+1
InChIKeyHYJNGOKQSNBMEC-UHFFFAOYSA-N
XLogP5.37
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 164798137
7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164797464
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708094
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
8-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 140708268
20-methyl-21-(1-methylpyridin-1-ium-2-yl)-23-oxa-25-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 171051736
5-methyl-6-(1-methylpyridin-1-ium-2-yl)-8-oxa-10-azatetracyclo[7.5.0.02,7.011,13]tetradeca-1(9),2(7),3,5,10,13-hexaene
CID 162283083
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
2-[4-(3-tert-butylphenyl)phenyl]-3-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 164849663
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 123159952) is 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(CC(C)(C)C)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HYJNGOKQSNBMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2O/c1-15-9-11-17-18-12-10-16(14-23(2,3)4)24-22(18)26-21(17)20(15)19-8-6-7-13-25(19)5/h6-13H,14H2,1-5H3/q+1.
What are the key properties of 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 345.47 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123159952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).