2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine

C17H20BN2+ — CID 161327165

IUPAC2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(B2C=Cc3ccccc3N2C)cc1C
InChIInChI=1S/C17H20BN2/c1-13-11-17(19(3)12-14(13)2)18-10-9-15-7-5-6-8-16(15)20(18)4/h5-12H,1-4H3/q+1/i2D3
InChIKeyFATMEHGQBWRMKB-BMSJAHLVSA-N
MW266.19 g/mol
LogP2.03
Rot. Bonds2

About 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine

2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine (PubChem CID 161327165) has the molecular formula C17H20BN2+ and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine.

Molecular Properties

Compound Name2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
PubChem CID161327165
Molecular FormulaC17H20BN2+
Molecular Weight266.19 g/mol
Exact Mass266.19
IUPAC Name2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(B2C=Cc3ccccc3N2C)cc1C
InChIInChI=1S/C17H20BN2/c1-13-11-17(19(3)12-14(13)2)18-10-9-15-7-5-6-8-16(15)20(18)4/h5-12H,1-4H3/q+1/i2D3
InChIKeyFATMEHGQBWRMKB-BMSJAHLVSA-N
XLogP2.03
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,13-dimethyl-5-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;5-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,13-dimethyl-11-(trideuteriomethyl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene;3-methyl-4-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11-(trideuteriomethyl)-8-oxa-3,10-diaza-4-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene
CID 158246728
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
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
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
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
2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 166043800
2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;2-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-1-methyl-[1]benzofuro[2,3-e]azaborinine;5-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-6-methyl-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene;6-methyl-5-(1-methyl-4-phenylpyridin-1-ium-2-yl)-8-oxa-6,10-diaza-5-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
CID 158385452
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
CID 166564082
2,5,10-trimethyl-3-(1-methylpyrazin-1-ium-2-yl)phenazine
CID 140839543
1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
CID 159191504
(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
CID 140944487
3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine
CID 126456237

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine?
The IUPAC name of 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine (CID 161327165) is 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine.
What is the SMILES notation for 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine?
The canonical SMILES for 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine is [2H]C([2H])([2H])c1c[n+](C)c(B2C=Cc3ccccc3N2C)cc1C.
What is the InChIKey of 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine?
The InChIKey is FATMEHGQBWRMKB-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H20BN2/c1-13-11-17(19(3)12-14(13)2)18-10-9-15-7-5-6-8-16(15)20(18)4/h5-12H,1-4H3/q+1/i2D3.
What are the key properties of 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine?
2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine has a molecular weight of 266.19 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine is sourced from PubChem (CID 161327165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).