1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine

C23H26BN2+ — CID 159191504

IUPAC1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])C1=C(C)B(c2cc(C)c3c(C)cccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C23H26BN2/c1-15-10-9-13-21-23(15)16(2)14-22(25(21)5)24-18(4)17(3)19-11-7-8-12-20(19)26(24)6/h7-14H,1-6H3/q+1/i3D3
InChIKeyIKLVJSQOMJTIKU-HPRDVNIFSA-N
MW344.31 g/mol
LogP3.96
Rot. Bonds2

About 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine

1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine (PubChem CID 159191504) has the molecular formula C23H26BN2+ and a molecular weight of 344.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine.

Molecular Properties

Compound Name1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
PubChem CID159191504
Molecular FormulaC23H26BN2+
Molecular Weight344.31 g/mol
Exact Mass344.24
IUPAC Name1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])C1=C(C)B(c2cc(C)c3c(C)cccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C23H26BN2/c1-15-10-9-13-21-23(15)16(2)14-22(25(21)5)24-18(4)17(3)19-11-7-8-12-20(19)26(24)6/h7-14H,1-6H3/q+1/i3D3
InChIKeyIKLVJSQOMJTIKU-HPRDVNIFSA-N
XLogP3.96
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine
CID 157232380
2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
CID 161327165
2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
CID 157197057
2,6-dimethyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;8,9-dimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;6-methyl-5-(trideuteriomethyl)-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole;2,5,6-trimethyl-7-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole
CID 158077932
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine
CID 161191977
1-(deuteriomethyl)-8-[8-(deuteriomethyl)naphthalen-1-yl]naphthalene
CID 521436
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
1,12-dimethylbenzimidazolo[2,1-a]isoquinolin-12-ium
CID 177102437
1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 158964747
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine?
The IUPAC name of 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine (CID 159191504) is 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine.
What is the SMILES notation for 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine?
The canonical SMILES for 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine is [2H]C([2H])([2H])C1=C(C)B(c2cc(C)c3c(C)cccc3[n+]2C)N(C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine?
The InChIKey is IKLVJSQOMJTIKU-HPRDVNIFSA-N. The full InChI is InChI=1S/C23H26BN2/c1-15-10-9-13-21-23(15)16(2)14-22(25(21)5)24-18(4)17(3)19-11-7-8-12-20(19)26(24)6/h7-14H,1-6H3/q+1/i3D3.
What are the key properties of 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine?
1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine has a molecular weight of 344.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine is sourced from PubChem (CID 159191504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).