2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium

C21H17N2Se+ — CID 154615165

IUPAC2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1[se]c1c(-c3ccc(C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C21H17N2Se/c1-13-8-11-18(23(4)12-13)19-14(2)9-10-16-15-6-5-7-17(22-3)20(15)24-21(16)19/h5-12H,1-2,4H3/q+1
InChIKeyAGCIDBSFYHBHMD-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.71
Rot. Bonds1

About 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium

2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium (PubChem CID 154615165) has the molecular formula C21H17N2Se+ and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
PubChem CID154615165
Molecular FormulaC21H17N2Se+
Molecular Weight376.34 g/mol
Exact Mass377.06
IUPAC Name2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1[se]c1c(-c3ccc(C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C21H17N2Se/c1-13-8-11-18(23(4)12-13)19-14(2)9-10-16-15-6-5-7-17(22-3)20(15)24-21(16)19/h5-12H,1-2,4H3/q+1
InChIKeyAGCIDBSFYHBHMD-UHFFFAOYSA-N
XLogP4.71
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.71
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-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile
CID 170530590
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
7-(1,5-dimethylpyridin-1-ium-2-yl)-8-methylphenanthridine
CID 159407466
2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154615193
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944282
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943

Frequently Asked Questions

What is the IUPAC name of 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium (CID 154615165) is 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium is [C-]#[N+]c1cccc2c1[se]c1c(-c3ccc(C)c[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium?
The InChIKey is AGCIDBSFYHBHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2Se/c1-13-8-11-18(23(4)12-13)19-14(2)9-10-16-15-6-5-7-17(22-3)20(15)24-21(16)19/h5-12H,1-2,4H3/q+1.
What are the key properties of 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium?
2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium has a molecular weight of 376.34 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 154615165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).