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

C22H24BN2+ — CID 157232380

IUPAC2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])C1=C(C)B(c2ccc3c(C)cccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C22H24BN2/c1-15-9-8-12-20-18(15)13-14-22(24(20)4)23-17(3)16(2)19-10-6-7-11-21(19)25(23)5/h6-14H,1-5H3/q+1/i2D3
InChIKeyMALHEGWBTIBPDV-BMSJAHLVSA-N
MW330.28 g/mol
LogP3.65
Rot. Bonds2

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

2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine (PubChem CID 157232380) has the molecular formula C22H24BN2+ and a molecular weight of 330.28 g/mol. Its IUPAC name is 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine.

Molecular Properties

Compound Name2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine
PubChem CID157232380
Molecular FormulaC22H24BN2+
Molecular Weight330.28 g/mol
Exact Mass330.22
IUPAC Name2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])C1=C(C)B(c2ccc3c(C)cccc3[n+]2C)N(C)c2ccccc21
InChIInChI=1S/C22H24BN2/c1-15-9-8-12-20-18(15)13-14-22(24(20)4)23-17(3)16(2)19-10-6-7-11-21(19)25(23)5/h6-14H,1-5H3/q+1/i2D3
InChIKeyMALHEGWBTIBPDV-BMSJAHLVSA-N
XLogP3.65
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.65
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

1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
CID 159191504
1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine
CID 161191977
5-methyl-6-(2-methylphenyl)phenanthridin-5-ium
CID 169322524
2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
CID 161327165
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
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
2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
CID 157197057
10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium
CID 102582812
2-(2,3-dimethylphenyl)-1,3-dimethylquinoxalin-1-ium
CID 158923676
(2R,4S)-15-methyl-3-methylidene-1-azoniapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 174293968
4-methyl-1-(2-methylphenyl)-5-oxido-2,3-dihydropyrrolo[3,2-c]quinolin-5-ium
CID 15749839

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine?
The IUPAC name of 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine (CID 157232380) is 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine.
What is the SMILES notation for 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine?
The canonical SMILES for 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine is [2H]C([2H])([2H])C1=C(C)B(c2ccc3c(C)cccc3[n+]2C)N(C)c2ccccc21.
What is the InChIKey of 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine?
The InChIKey is MALHEGWBTIBPDV-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H24BN2/c1-15-9-8-12-20-18(15)13-14-22(24(20)4)23-17(3)16(2)19-10-6-7-11-21(19)25(23)5/h6-14H,1-5H3/q+1/i2D3.
What are the key properties of 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine?
2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine has a molecular weight of 330.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylquinolin-1-ium-2-yl)-1,3-dimethyl-4-(trideuteriomethyl)-1,2-benzazaborinine is sourced from PubChem (CID 157232380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).