2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine

C19H20BN2O+ — CID 158814343

IUPAC2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine
SMILES[2H]C([2H])([2H])c1ccc(B2C(C)=c3oc4ccccc4c3=CN2C)[n+](C)c1
InChIInChI=1S/C19H20BN2O/c1-13-9-10-18(21(3)11-13)20-14(2)19-16(12-22(20)4)15-7-5-6-8-17(15)23-19/h5-12H,1-4H3/q+1/i1D3
InChIKeyRDBFAPBPMFHQEK-FIBGUPNXSA-N
MW306.21 g/mol
LogP0.86
Rot. Bonds2

About 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine

2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine (PubChem CID 158814343) has the molecular formula C19H20BN2O+ and a molecular weight of 306.21 g/mol. Its IUPAC name is 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine.

Molecular Properties

Compound Name2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine
PubChem CID158814343
Molecular FormulaC19H20BN2O+
Molecular Weight306.21 g/mol
Exact Mass306.19
IUPAC Name2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine
SMILES[2H]C([2H])([2H])c1ccc(B2C(C)=c3oc4ccccc4c3=CN2C)[n+](C)c1
InChIInChI=1S/C19H20BN2O/c1-13-9-10-18(21(3)11-13)20-14(2)19-16(12-22(20)4)15-7-5-6-8-17(15)23-19/h5-12H,1-4H3/q+1/i1D3
InChIKeyRDBFAPBPMFHQEK-FIBGUPNXSA-N
XLogP0.86
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine with MolForge

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Related Compounds

5-(1,4-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,5-dimethylpyridin-1-ium-2-yl)-4,6-dimethyl-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-(1,4,5-trimethylpyridin-1-ium-2-yl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;3,5,11-trimethyl-4-(1-methylpyridin-1-ium-2-yl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 161043986
4,6-dimethyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;4,6-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-4,6-dimethyl-11-(trideuteriomethyl)-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 159153755
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754
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
1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 161248783
3-methyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[3,2-c]pyridine
CID 140791369
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
6-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-methyl-3-(trideuteriomethyl)-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
CID 159560978
1-methyl-9-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]carbazole
CID 155616142
4-(1,4-dimethylpyridin-1-ium-2-yl)-3,5-dimethyl-11-(trideuteriomethyl)-8-oxa-5,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 158054483
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
4,11-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-4,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaene
CID 158457599

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine?
The IUPAC name of 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine (CID 158814343) is 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine.
What is the SMILES notation for 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine?
The canonical SMILES for 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine is [2H]C([2H])([2H])c1ccc(B2C(C)=c3oc4ccccc4c3=CN2C)[n+](C)c1.
What is the InChIKey of 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine?
The InChIKey is RDBFAPBPMFHQEK-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H20BN2O/c1-13-9-10-18(21(3)11-13)20-14(2)19-16(12-22(20)4)15-7-5-6-8-17(15)23-19/h5-12H,1-4H3/q+1/i1D3.
What are the key properties of 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine?
2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine has a molecular weight of 306.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine is sourced from PubChem (CID 158814343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).