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

C19H21BN3O+ — CID 159560978

IUPAC6-[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
SMILES[2H]C([2H])([2H])C1=CN(C)B(c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)c2oc3ncccc3c21
InChIInChI=1S/C19H21BN3O/c1-12-9-16(22(4)10-13(12)2)20-18-17(14(3)11-23(20)5)15-7-6-8-21-19(15)24-18/h6-11H,1-5H3/q+1/i2D3,3D3
InChIKeySRNSCNDRBOMVOV-XERRXZQWSA-N
MW324.25 g/mol
LogP1.68
Rot. Bonds3

About 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

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 (PubChem CID 159560978) has the molecular formula C19H21BN3O+ and a molecular weight of 324.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID159560978
Molecular FormulaC19H21BN3O+
Molecular Weight324.25 g/mol
Exact Mass324.21
IUPAC Name6-[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
SMILES[2H]C([2H])([2H])C1=CN(C)B(c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)c2oc3ncccc3c21
InChIInChI=1S/C19H21BN3O/c1-12-9-16(22(4)10-13(12)2)20-18-17(14(3)11-23(20)5)15-7-6-8-21-19(15)24-18/h6-11H,1-5H3/q+1/i2D3,3D3
InChIKeySRNSCNDRBOMVOV-XERRXZQWSA-N
XLogP1.68
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 51.68
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'}

Analyze 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 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-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-oxa-5,10-diaza-6-boratricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene
CID 158066314
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
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
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
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
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 159765480
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C1=CN(C)B(c2cc(C)c(C([2H])([2H])[2H])c[n+]2C)c2oc3ncccc3c21.
What is the InChIKey of 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?
The InChIKey is SRNSCNDRBOMVOV-XERRXZQWSA-N. The full InChI is InChI=1S/C19H21BN3O/c1-12-9-16(22(4)10-13(12)2)20-18-17(14(3)11-23(20)5)15-7-6-8-21-19(15)24-18/h6-11H,1-5H3/q+1/i2D3,3D3.
What are the key properties of 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?
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 has a molecular weight of 324.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159560978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).