2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium

C24H23N2O+ — CID 154616058

IUPAC2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1ccc(CC(C)C)cc12
InChIInChI=1S/C24H23N2O/c1-15(2)12-17-9-10-21-18(14-17)19-13-16(3)22(23(25-4)24(19)27-21)20-8-6-7-11-26(20)5/h6-11,13-15H,12H2,1-3,5H3/q+1
InChIKeyJIAPCLBBGOUQIY-UHFFFAOYSA-N
MW355.46 g/mol
LogP6.14
Rot. Bonds3

About 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium

2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium (PubChem CID 154616058) has the molecular formula C24H23N2O+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
PubChem CID154616058
Molecular FormulaC24H23N2O+
Molecular Weight355.46 g/mol
Exact Mass355.18
IUPAC Name2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1ccc(CC(C)C)cc12
InChIInChI=1S/C24H23N2O/c1-15(2)12-17-9-10-21-18(14-17)19-13-16(3)22(23(25-4)24(19)27-21)20-8-6-7-11-26(20)5/h6-11,13-15H,12H2,1-3,5H3/q+1
InChIKeyJIAPCLBBGOUQIY-UHFFFAOYSA-N
XLogP6.14
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 56.14
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-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615251
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
CID 154616075
2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154616191
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615544
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622
2-(2-methylpropyl)dibenzofuran
CID 59877560
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647

Frequently Asked Questions

What is the IUPAC name of 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium (CID 154616058) is 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1ccc(CC(C)C)cc12.
What is the InChIKey of 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium?
The InChIKey is JIAPCLBBGOUQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O/c1-15(2)12-17-9-10-21-18(14-17)19-13-16(3)22(23(25-4)24(19)27-21)20-8-6-7-11-26(20)5/h6-11,13-15H,12H2,1-3,5H3/q+1.
What are the key properties of 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium?
2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium has a molecular weight of 355.46 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154616058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).