8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

C22H23N2O+ — CID 140708199

IUPAC8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)cc1C(C)C
InChIInChI=1S/C22H23N2O/c1-13(2)18-11-19(24(5)12-15(18)4)20-14(3)8-9-16-17-7-6-10-23-22(17)25-21(16)20/h6-13H,1-5H3/q+1
InChIKeyUITIVSLMTOBESJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.21
Rot. Bonds2

About 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine

8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140708199) has the molecular formula C22H23N2O+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID140708199
Molecular FormulaC22H23N2O+
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)cc1C(C)C
InChIInChI=1S/C22H23N2O/c1-13(2)18-11-19(24(5)12-15(18)4)20-14(3)8-9-16-17-7-6-10-23-22(17)25-21(16)20/h6-13H,1-5H3/q+1
InChIKeyUITIVSLMTOBESJ-UHFFFAOYSA-N
XLogP5.21
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 140708097
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 159765480
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-propan-2-ylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4,5-di(propan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 160975445
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140906415
2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 167357555
5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;5,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 159817067
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 153464799
8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140861501

Frequently Asked Questions

What is the IUPAC name of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 140708199) is 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2ncccc23)cc1C(C)C.
What is the InChIKey of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is UITIVSLMTOBESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O/c1-13(2)18-11-19(24(5)12-15(18)4)20-14(3)8-9-16-17-7-6-10-23-22(17)25-21(16)20/h6-13H,1-5H3/q+1.
What are the key properties of 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 331.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140708199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).