7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine

C24H27N2O+ — CID 167365125

IUPAC7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine
SMILESCc1cc2c(oc3c(C)c(-c4ccc(C(C)(C)C)c[n+]4C)ccc32)c(C)n1
InChIInChI=1S/C24H27N2O/c1-14-12-20-19-10-9-18(15(2)22(19)27-23(20)16(3)25-14)21-11-8-17(13-26(21)7)24(4,5)6/h8-13H,1-7H3/q+1
InChIKeyAJHDOXAOFIHAQW-UHFFFAOYSA-N
MW359.49 g/mol
LogP5.70
Rot. Bonds1

About 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine

7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine (PubChem CID 167365125) has the molecular formula C24H27N2O+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine
PubChem CID167365125
Molecular FormulaC24H27N2O+
Molecular Weight359.49 g/mol
Exact Mass359.21
IUPAC Name7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine
SMILESCc1cc2c(oc3c(C)c(-c4ccc(C(C)(C)C)c[n+]4C)ccc32)c(C)n1
InChIInChI=1S/C24H27N2O/c1-14-12-20-19-10-9-18(15(2)22(19)27-23(20)16(3)25-14)21-11-8-17(13-26(21)7)24(4,5)6/h8-13H,1-7H3/q+1
InChIKeyAJHDOXAOFIHAQW-UHFFFAOYSA-N
XLogP5.70
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
CID 169300664
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
CID 169300662
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
1,3,5-trimethyl-8-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-c]pyridine
CID 162710621
2-(4-tert-butyl-2-methylphenyl)-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
9-(1,4-dimethylpyridin-1-ium-2-yl)-10-methyl-[1]benzofuro[3,2-c]isoquinoline
CID 157100700
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193

Frequently Asked Questions

What is the IUPAC name of 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine (CID 167365125) is 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine is Cc1cc2c(oc3c(C)c(-c4ccc(C(C)(C)C)c[n+]4C)ccc32)c(C)n1.
What is the InChIKey of 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine?
The InChIKey is AJHDOXAOFIHAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O/c1-14-12-20-19-10-9-18(15(2)22(19)27-23(20)16(3)25-14)21-11-8-17(13-26(21)7)24(4,5)6/h8-13H,1-7H3/q+1.
What are the key properties of 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine?
7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine has a molecular weight of 359.49 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 167365125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).