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

C19H21BN3O+ — CID 158054483

IUPAC4-(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
SMILES[2H]C([2H])([2H])c1ccc2c3c(oc2n1)=CN(C)B(c1cc(C)cc[n+]1C)C=3C
InChIInChI=1S/C19H21BN3O/c1-12-8-9-22(4)17(10-12)20-14(3)18-15-7-6-13(2)21-19(15)24-16(18)11-23(20)5/h6-11H,1-5H3/q+1/i2D3
InChIKeyDAAWQFRSCKJHIT-BMSJAHLVSA-N
MW321.23 g/mol
LogP0.56
Rot. Bonds2

About 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

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 (PubChem CID 158054483) has the molecular formula C19H21BN3O+ and a molecular weight of 321.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158054483
Molecular FormulaC19H21BN3O+
Molecular Weight321.23 g/mol
Exact Mass321.20
IUPAC Name4-(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
SMILES[2H]C([2H])([2H])c1ccc2c3c(oc2n1)=CN(C)B(c1cc(C)cc[n+]1C)C=3C
InChIInChI=1S/C19H21BN3O/c1-12-8-9-22(4)17(10-12)20-14(3)18-15-7-6-13(2)21-19(15)24-16(18)11-23(20)5/h6-11H,1-5H3/q+1/i2D3
InChIKeyDAAWQFRSCKJHIT-BMSJAHLVSA-N
XLogP0.56
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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
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
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
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
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
8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 176586187
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
2,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161120295
4-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-3-methyl-11-(trideuteriomethyl)-8-oxa-4,10-diaza-3-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene
CID 162247551
2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 122520461
2,4-dimethyl-3-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-d]azaborinine
CID 158814343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc2c3c(oc2n1)=CN(C)B(c1cc(C)cc[n+]1C)C=3C.
What is the InChIKey of 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?
The InChIKey is DAAWQFRSCKJHIT-BMSJAHLVSA-N. The full InChI is InChI=1S/C19H21BN3O/c1-12-8-9-22(4)17(10-12)20-14(3)18-15-7-6-13(2)21-19(15)24-16(18)11-23(20)5/h6-11H,1-5H3/q+1/i2D3.
What are the key properties of 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?
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 has a molecular weight of 321.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158054483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).