2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine

C19H17N2O+ — CID 158917174

IUPAC2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESCc1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2n1
InChIInChI=1S/C19H17N2O/c1-12-7-9-15-18(17(12)14-6-4-5-11-21(14)3)19-16(22-15)10-8-13(2)20-19/h4-11H,1-3H3/q+1
InChIKeyJIFYNQJNUNPTHW-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.09
Rot. Bonds1

About 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine

2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 158917174) has the molecular formula C19H17N2O+ and a molecular weight of 289.36 g/mol. Its IUPAC name is 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
PubChem CID158917174
Molecular FormulaC19H17N2O+
Molecular Weight289.36 g/mol
Exact Mass289.13
IUPAC Name2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
SMILESCc1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2n1
InChIInChI=1S/C19H17N2O/c1-12-7-9-15-18(17(12)14-6-4-5-11-21(14)3)19-16(22-15)10-8-13(2)20-19/h4-11H,1-3H3/q+1
InChIKeyJIFYNQJNUNPTHW-UHFFFAOYSA-N
XLogP4.09
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.09
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

2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
2-(7-isocyano-2-methyl-9-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 160831450
2-(7-fluoro-2-methyl-8-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161416380
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-3-carbonitrile
CID 170251819
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine (CID 158917174) is 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine is Cc1ccc2oc3ccc(C)c(-c4cccc[n+]4C)c3c2n1.
What is the InChIKey of 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is JIFYNQJNUNPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O/c1-12-7-9-15-18(17(12)14-6-4-5-11-21(14)3)19-16(22-15)10-8-13(2)20-19/h4-11H,1-3H3/q+1.
What are the key properties of 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine?
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 289.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 158917174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).