2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C22H19N2O+ — CID 154615361

IUPAC2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(C)cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C
InChIInChI=1S/C22H19N2O/c1-13-9-10-16-17-12-14(2)20(23-4)15(3)21(17)25-22(16)19(13)18-8-6-7-11-24(18)5/h6-12H,1-3,5H3/q+1
InChIKeyHPKBMOWPNLWQFX-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.55
Rot. Bonds1

About 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615361) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID154615361
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(C)cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C
InChIInChI=1S/C22H19N2O/c1-13-9-10-16-17-12-14(2)20(23-4)15(3)21(17)25-22(16)19(13)18-8-6-7-11-24(18)5/h6-12H,1-3,5H3/q+1
InChIKeyHPKBMOWPNLWQFX-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-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154616191
2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615544
2-(8-cyclohexyl-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615843
2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 159054941
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 160642410
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 154615361) is 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(C)cc2c(oc3c(-c4cccc[n+]4C)c(C)ccc32)c1C.
What is the InChIKey of 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is HPKBMOWPNLWQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-9-10-16-17-12-14(2)20(23-4)15(3)21(17)25-22(16)19(13)18-8-6-7-11-24(18)5/h6-12H,1-3,5H3/q+1.
What are the key properties of 2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(7-isocyano-3,6,8-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-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).