5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium

C22H19N2O+ — CID 163965384

IUPAC5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILES[2H]c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc([N+]#[C-])ccc23)cc1C
InChIInChI=1S/C22H19N2O/c1-13-8-9-24(5)18(10-13)21-15(3)11-14(2)20-17-7-6-16(23-4)12-19(17)25-22(20)21/h6-12H,1-3,5H3/q+1/i2D3,8D
InChIKeyDHOYXIZTMLRLJQ-OKIJRMHBSA-N
MW331.43 g/mol
LogP5.55
Rot. Bonds2

About 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium

5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (PubChem CID 163965384) has the molecular formula C22H19N2O+ and a molecular weight of 331.43 g/mol. Its IUPAC name is 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
PubChem CID163965384
Molecular FormulaC22H19N2O+
Molecular Weight331.43 g/mol
Exact Mass331.17
IUPAC Name5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILES[2H]c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc([N+]#[C-])ccc23)cc1C
InChIInChI=1S/C22H19N2O/c1-13-8-9-24(5)18(10-13)21-15(3)11-14(2)20-17-7-6-16(23-4)12-19(17)25-22(20)21/h6-12H,1-3,5H3/q+1/i2D3,8D
InChIKeyDHOYXIZTMLRLJQ-OKIJRMHBSA-N
XLogP5.55
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.43
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'}

Analyze 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium with MolForge

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Related Compounds

4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778741
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163747269
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
6-(5-deuterio-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile;5-deuterio-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;5-deuterio-2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;5-deuterio-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 163780357
3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163441349
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 164777966
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
CID 159292455
2-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl]pyridin-1-ium
CID 153418131
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164777793

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The IUPAC name of 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (CID 163965384) is 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is [2H]c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc([N+]#[C-])ccc23)cc1C.
What is the InChIKey of 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The InChIKey is DHOYXIZTMLRLJQ-OKIJRMHBSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-8-9-24(5)18(10-13)21-15(3)11-14(2)20-17-7-6-16(23-4)12-19(17)25-22(20)21/h6-12H,1-3,5H3/q+1/i2D3,8D.
What are the key properties of 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium has a molecular weight of 331.43 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 163965384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).