2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium

C24H20NO+ — CID 140827689

IUPAC2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
SMILESCc1cc(C)c2c(oc3ccc4ccccc4c32)c1-c1cccc[n+]1C
InChIInChI=1S/C24H20NO/c1-15-14-16(2)22-23-18-9-5-4-8-17(18)11-12-20(23)26-24(22)21(15)19-10-6-7-13-25(19)3/h4-14H,1-3H3/q+1
InChIKeyMLQDRUUCYIRPFI-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.85
Rot. Bonds1

About 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium

2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium (PubChem CID 140827689) has the molecular formula C24H20NO+ and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
PubChem CID140827689
Molecular FormulaC24H20NO+
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
SMILESCc1cc(C)c2c(oc3ccc4ccccc4c32)c1-c1cccc[n+]1C
InChIInChI=1S/C24H20NO/c1-15-14-16(2)22-23-18-9-5-4-8-17(18)11-12-20(23)26-24(22)21(15)19-10-6-7-13-25(19)3/h4-14H,1-3H3/q+1
InChIKeyMLQDRUUCYIRPFI-UHFFFAOYSA-N
XLogP5.85
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
8-fluoro-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616187
1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazin-1-ium;2-(9,10-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyrazin-1-ium;2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyrazin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrimidin-1-ium
CID 161383879
2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 153464737
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140827762

Frequently Asked Questions

What is the IUPAC name of 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium (CID 140827689) is 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium is Cc1cc(C)c2c(oc3ccc4ccccc4c32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium?
The InChIKey is MLQDRUUCYIRPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO/c1-15-14-16(2)22-23-18-9-5-4-8-17(18)11-12-20(23)26-24(22)21(15)19-10-6-7-13-25(19)3/h4-14H,1-3H3/q+1.
What are the key properties of 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium?
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium has a molecular weight of 338.43 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 140827689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).