1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium

C24H20NO+ — CID 140827754

IUPAC1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1
InChIInChI=1S/C24H20NO/c1-15-12-13-20(25(3)14-15)22-16(2)17-8-4-5-9-18(17)23-19-10-6-7-11-21(19)26-24(22)23/h4-14H,1-3H3/q+1/i1D3
InChIKeyRKCWYXHLTDHHLU-FIBGUPNXSA-N
MW341.45 g/mol
LogP5.85
Rot. Bonds2

About 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140827754) has the molecular formula C24H20NO+ and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID140827754
Molecular FormulaC24H20NO+
Molecular Weight341.45 g/mol
Exact Mass341.17
IUPAC Name1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1
InChIInChI=1S/C24H20NO/c1-15-12-13-20(25(3)14-15)22-16(2)17-8-4-5-9-18(17)23-19-10-6-7-11-21(19)26-24(22)23/h4-14H,1-3H3/q+1/i1D3
InChIKeyRKCWYXHLTDHHLU-FIBGUPNXSA-N
XLogP5.85
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.85
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

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
1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 161248783
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 140791369
1-methyl-2-(7-methyl-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)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
CID 146947606
bis(1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium);1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyrimidin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 158849014
2-[8-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164777930
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
CID 176822597
bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium
CID 160814625

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140827754) is 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.
What is the InChIKey of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is RKCWYXHLTDHHLU-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H20NO/c1-15-12-13-20(25(3)14-15)22-16(2)17-8-4-5-9-18(17)23-19-10-6-7-11-21(19)26-24(22)23/h4-14H,1-3H3/q+1/i1D3.
What are the key properties of 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 341.45 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140827754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).