2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C22H19N2O+ — CID 154615663

IUPAC2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)cc(C)c3c2c1
InChIInChI=1S/C22H19N2O/c1-13-10-14(2)20(18-8-6-7-9-24(18)5)22-19(13)17-12-16(23-4)11-15(3)21(17)25-22/h6-12H,1-3,5H3/q+1
InChIKeyMKBRVEOTSZNWGB-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.55
Rot. Bonds1

About 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615663) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154615663
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)cc(C)c3c2c1
InChIInChI=1S/C22H19N2O/c1-13-10-14(2)20(18-8-6-7-9-24(18)5)22-19(13)17-12-16(23-4)11-15(3)21(17)25-22/h6-12H,1-3,5H3/q+1
InChIKeyMKBRVEOTSZNWGB-UHFFFAOYSA-N
XLogP5.55
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
2-(9,11-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridin-1-ium
CID 140827689
2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 159054941
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
3,6-dimethyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616188
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615636

Frequently Asked Questions

What is the IUPAC name of 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615663) is 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)cc(C)c3c2c1.
What is the InChIKey of 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is MKBRVEOTSZNWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-10-14(2)20(18-8-6-7-9-24(18)5)22-19(13)17-12-16(23-4)11-15(3)21(17)25-22/h6-12H,1-3,5H3/q+1.
What are the key properties of 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 327.41 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).