2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium

C22H19N2O+ — CID 154615347

IUPAC2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3ccc(C)c(-c4cc(C)c(C)c[n+]4C)c3c2c1
InChIInChI=1S/C22H19N2O/c1-13-6-8-20-22(17-11-16(23-4)7-9-19(17)25-20)21(13)18-10-14(2)15(3)12-24(18)5/h6-12H,1-3,5H3/q+1
InChIKeyCAUCUXBTYXWWCI-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.55
Rot. Bonds1

About 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium

2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 154615347) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
PubChem CID154615347
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2oc3ccc(C)c(-c4cc(C)c(C)c[n+]4C)c3c2c1
InChIInChI=1S/C22H19N2O/c1-13-6-8-20-22(17-11-16(23-4)7-9-19(17)25-20)21(13)18-10-14(2)15(3)12-24(18)5/h6-12H,1-3,5H3/q+1
InChIKeyCAUCUXBTYXWWCI-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-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170251332
5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
CID 154616075
4-fluoro-2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778613
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 164777966
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728

Frequently Asked Questions

What is the IUPAC name of 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium (CID 154615347) is 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium is [C-]#[N+]c1ccc2oc3ccc(C)c(-c4cc(C)c(C)c[n+]4C)c3c2c1.
What is the InChIKey of 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium?
The InChIKey is CAUCUXBTYXWWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-6-8-20-22(17-11-16(23-4)7-9-19(17)25-20)21(13)18-10-14(2)15(3)12-24(18)5/h6-12H,1-3,5H3/q+1.
What are the key properties of 2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium?
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-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-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 154615347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).