1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

C23H24NO+ — CID 168730919

IUPAC1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2c(c1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc12
InChIInChI=1S/C23H24NO/c1-13-9-16(4)21-18-8-7-14(2)22(23(18)25-20(21)10-13)19-11-15(3)17(5)12-24(19)6/h7-12H,1-6H3/q+1/i1D3,3D3,4D3,5D3
InChIKeyOBRWGRZJTQUNHU-QAPXYEFLSA-N
MW342.52 g/mol
LogP5.62
Rot. Bonds5

About 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 168730919) has the molecular formula C23H24NO+ and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID168730919
Molecular FormulaC23H24NO+
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2c(c1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc12
InChIInChI=1S/C23H24NO/c1-13-9-16(4)21-18-8-7-14(2)22(23(18)25-20(21)10-13)19-11-15(3)17(5)12-24(19)6/h7-12H,1-6H3/q+1/i1D3,3D3,4D3,5D3
InChIKeyOBRWGRZJTQUNHU-QAPXYEFLSA-N
XLogP5.62
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 162224499
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
6-tert-butyl-1,7-dimethyl-3-(trideuteriomethyl)dibenzofuran
CID 160733628

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 168730919) is 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2c(c1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc12.
What is the InChIKey of 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is OBRWGRZJTQUNHU-QAPXYEFLSA-N. The full InChI is InChI=1S/C23H24NO/c1-13-9-16(4)21-18-8-7-14(2)22(23(18)25-20(21)10-13)19-11-15(3)17(5)12-24(19)6/h7-12H,1-6H3/q+1/i1D3,3D3,4D3,5D3.
What are the key properties of 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 342.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 168730919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).