2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium

C20H15N2S+ — CID 154616196

IUPAC2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)sc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C20H15N2S/c1-13-7-9-16-15-10-8-14(21-2)12-18(15)23-20(16)19(13)17-6-4-5-11-22(17)3/h4-12H,1,3H3/q+1
InChIKeyFKKASHOVROQSSL-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.41
Rot. Bonds1

About 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium

2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium (PubChem CID 154616196) has the molecular formula C20H15N2S+ and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
PubChem CID154616196
Molecular FormulaC20H15N2S+
Molecular Weight315.42 g/mol
Exact Mass315.10
IUPAC Name2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(c1)sc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C20H15N2S/c1-13-7-9-16-15-10-8-14(21-2)12-18(15)23-20(16)19(13)17-6-4-5-11-22(17)3/h4-12H,1,3H3/q+1
InChIKeyFKKASHOVROQSSL-UHFFFAOYSA-N
XLogP5.41
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.41
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-(8-fluoro-7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615226
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
2-(8-isocyano-3-methyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154615193
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252001
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-2-carbonitrile
CID 170251986
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
2-[7-fluoro-3-methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzothiophen-4-yl]-1-methylpyridin-1-ium
CID 166052138
4-[3-(4-cyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 166043397
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium (CID 154616196) is 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1ccc2c(c1)sc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
The InChIKey is FKKASHOVROQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2S/c1-13-7-9-16-15-10-8-14(21-2)12-18(15)23-20(16)19(13)17-6-4-5-11-22(17)3/h4-12H,1,3H3/q+1.
What are the key properties of 2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium?
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium has a molecular weight of 315.42 g/mol, XLogP of 5.41, 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-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154616196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).