2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium

C20H15N2Se+ — CID 154615193

IUPAC2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2[se]c3c(-c4cccc[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C20H15N2Se/c1-13-7-9-15-16-12-14(21-2)8-10-18(16)23-20(15)19(13)17-6-4-5-11-22(17)3/h4-12H,1,3H3/q+1
InChIKeyKKQJCTCBOHRGOH-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.40
Rot. Bonds1

About 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium

2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium (PubChem CID 154615193) has the molecular formula C20H15N2Se+ and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
PubChem CID154615193
Molecular FormulaC20H15N2Se+
Molecular Weight362.31 g/mol
Exact Mass363.04
IUPAC Name2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2[se]c3c(-c4cccc[n+]4C)c(C)ccc3c2c1
InChIInChI=1S/C20H15N2Se/c1-13-7-9-15-16-12-14(21-2)8-10-18(16)23-20(15)19(13)17-6-4-5-11-22(17)3/h4-12H,1,3H3/q+1
InChIKeyKKQJCTCBOHRGOH-UHFFFAOYSA-N
XLogP4.40
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
4-fluoro-2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778755
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
2-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 159054941
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794

Frequently Asked Questions

What is the IUPAC name of 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium (CID 154615193) is 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2[se]c3c(-c4cccc[n+]4C)c(C)ccc3c2c1.
What is the InChIKey of 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
The InChIKey is KKQJCTCBOHRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2Se/c1-13-7-9-15-16-12-14(21-2)8-10-18(16)23-20(15)19(13)17-6-4-5-11-22(17)3/h4-12H,1,3H3/q+1.
What are the key properties of 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium?
2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium has a molecular weight of 362.31 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).