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

C25H21N2O+ — CID 164797464

IUPAC7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc(-c2ccc3c(n2)oc2c(-c4cccc[n+]4C)c(C)ccc23)cc1
InChIInChI=1S/C25H21N2O/c1-16-7-10-18(11-8-16)21-14-13-20-19-12-9-17(2)23(24(19)28-25(20)26-21)22-6-4-5-15-27(22)3/h4-15H,1-3H3/q+1
InChIKeyYZQIYMCBVSZXMU-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.76
Rot. Bonds2

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

7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 164797464) has the molecular formula C25H21N2O+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID164797464
Molecular FormulaC25H21N2O+
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC Name7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc(-c2ccc3c(n2)oc2c(-c4cccc[n+]4C)c(C)ccc23)cc1
InChIInChI=1S/C25H21N2O/c1-16-7-10-18(11-8-16)21-14-13-20-19-12-9-17(2)23(24(19)28-25(20)26-21)22-6-4-5-15-27(22)3/h4-15H,1-3H3/q+1
InChIKeyYZQIYMCBVSZXMU-UHFFFAOYSA-N
XLogP5.76
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.76
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
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
2-(2,2-dimethylpropyl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123159952
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
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
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702
4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 164849446
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
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
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849586

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 164797464) is 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc(-c2ccc3c(n2)oc2c(-c4cccc[n+]4C)c(C)ccc23)cc1.
What is the InChIKey of 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is YZQIYMCBVSZXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O/c1-16-7-10-18(11-8-16)21-14-13-20-19-12-9-17(2)23(24(19)28-25(20)26-21)22-6-4-5-15-27(22)3/h4-15H,1-3H3/q+1.
What are the key properties of 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 365.46 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(4-methylphenyl)-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 164797464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).