8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C21H21N2O+ — CID 123539467

IUPAC8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1
InChIInChI=1S/C21H21N2O/c1-5-15-10-11-23(4)18(12-15)19-13(2)6-8-16-17-9-7-14(3)22-21(17)24-20(16)19/h6-12H,5H2,1-4H3/q+1
InChIKeyJKJGHBRFLKYYOT-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.65
Rot. Bonds2

About 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123539467) has the molecular formula C21H21N2O+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123539467
Molecular FormulaC21H21N2O+
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC Name8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1
InChIInChI=1S/C21H21N2O/c1-5-15-10-11-23(4)18(12-15)19-13(2)6-8-16-17-9-7-14(3)22-21(17)24-20(16)19/h6-12H,5H2,1-4H3/q+1
InChIKeyJKJGHBRFLKYYOT-UHFFFAOYSA-N
XLogP4.65
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.65
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

8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 123402298
2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123814403
2-ethyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2,6,6-pentadeuteriocyclohexyl)-[1]benzofuro[2,3-b]pyridine;8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-2-(1,2,2-trideuteriocyclopentyl)-[1]benzofuro[2,3-b]pyridine
CID 160590715
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
2,7-dimethyl-8-[1-methyl-5-(2,2,2-trideuterioethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158390958
2,7-dimethyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317180
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
5,13-dimethyl-14-(1-methylpyrazin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827950
2,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161120295
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157321770

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123539467) is 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is CCc1cc[n+](C)c(-c2c(C)ccc3c2oc2nc(C)ccc23)c1.
What is the InChIKey of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is JKJGHBRFLKYYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O/c1-5-15-10-11-23(4)18(12-15)19-13(2)6-8-16-17-9-7-14(3)22-21(17)24-20(16)19/h6-12H,5H2,1-4H3/q+1.
What are the key properties of 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 317.41 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123539467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).