4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium

C23H24NO+ — CID 159292455

IUPAC4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc[n+]2C)c2oc3ccccc3c12
InChIInChI=1S/C23H24NO/c1-14(2)17-10-11-24(5)19(13-17)22-16(4)12-15(3)21-18-8-6-7-9-20(18)25-23(21)22/h6-14H,1-5H3/q+1/i1D3,2D3,3D3,14D
InChIKeyNDWCFSCIACTJPH-YEHLMPTHSA-N
MW340.51 g/mol
LogP5.82
Rot. Bonds5

About 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium

4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium (PubChem CID 159292455) has the molecular formula C23H24NO+ and a molecular weight of 340.51 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
PubChem CID159292455
Molecular FormulaC23H24NO+
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc[n+]2C)c2oc3ccccc3c12
InChIInChI=1S/C23H24NO/c1-14(2)17-10-11-24(5)19(13-17)22-16(4)12-15(3)21-18-8-6-7-9-20(18)25-23(21)22/h6-14H,1-5H3/q+1/i1D3,2D3,3D3,14D
InChIKeyNDWCFSCIACTJPH-YEHLMPTHSA-N
XLogP5.82
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium with MolForge

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Related Compounds

2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
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-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 159639105
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 169032885
5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;5,7-dimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;5,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 160727042
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
3,4-dimethyl-1-(trideuteriomethyl)dibenzofuran
CID 167687599
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 161131948
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium?
The IUPAC name of 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) is 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc[n+]2C)c2oc3ccccc3c12.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium?
The InChIKey is NDWCFSCIACTJPH-YEHLMPTHSA-N. The full InChI is InChI=1S/C23H24NO/c1-14(2)17-10-11-24(5)19(13-17)22-16(4)12-15(3)21-18-8-6-7-9-20(18)25-23(21)22/h6-14H,1-5H3/q+1/i1D3,2D3,3D3,14D.
What are the key properties of 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium?
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium has a molecular weight of 340.51 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium is sourced from PubChem (CID 159292455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).