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

C21H22BN2+ — CID 161191977

IUPAC1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])C1=Cc2ccccc2N(c2ccc3c(C)cccc3[n+]2C)B1C
InChIInChI=1S/C21H22BN2/c1-15-8-7-11-20-18(15)12-13-21(23(20)4)24-19-10-6-5-9-17(19)14-16(2)22(24)3/h5-14H,1-4H3/q+1/i2D3
InChIKeyVMWDQMUMFPDLGG-BMSJAHLVSA-N
MW316.25 g/mol
LogP4.69
Rot. Bonds2

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

1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine (PubChem CID 161191977) has the molecular formula C21H22BN2+ and a molecular weight of 316.25 g/mol. Its IUPAC name is 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine.

Molecular Properties

Compound Name1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine
PubChem CID161191977
Molecular FormulaC21H22BN2+
Molecular Weight316.25 g/mol
Exact Mass316.21
IUPAC Name1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine
SMILES[2H]C([2H])([2H])C1=Cc2ccccc2N(c2ccc3c(C)cccc3[n+]2C)B1C
InChIInChI=1S/C21H22BN2/c1-15-8-7-11-20-18(15)12-13-21(23(20)4)24-19-10-6-5-9-17(19)14-16(2)22(24)3/h5-14H,1-4H3/q+1/i2D3
InChIKeyVMWDQMUMFPDLGG-BMSJAHLVSA-N
XLogP4.69
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 54.69
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
1,3-dimethyl-4-(trideuteriomethyl)-2-(1,4,5-trimethylquinolin-1-ium-2-yl)-1,2-benzazaborinine
CID 159191504
2-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1-methyl-1,2-benzazaborinine
CID 161327165
5-methyl-6-(2-methylphenyl)phenanthridin-5-ium
CID 169322524
1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine
CID 177454514
(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
CID 140944487
1,5-dimethylnaphthalene
CID 162159355
1-methyl-9-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]carbazole
CID 155616142
5,6,9,10-tetramethylphenanthridin-5-ium
CID 157300513
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1,2-dimethyl-3-(2-methylphenyl)benzimidazol-1-ium
CID 171043773
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
1,4-dimethyl-5-(trideuteriomethyl)naphthalene
CID 101091330

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine?
The IUPAC name of 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine (CID 161191977) is 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine.
What is the SMILES notation for 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine?
The canonical SMILES for 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine is [2H]C([2H])([2H])C1=Cc2ccccc2N(c2ccc3c(C)cccc3[n+]2C)B1C.
What is the InChIKey of 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine?
The InChIKey is VMWDQMUMFPDLGG-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H22BN2/c1-15-8-7-11-20-18(15)12-13-21(23(20)4)24-19-10-6-5-9-17(19)14-16(2)22(24)3/h5-14H,1-4H3/q+1/i2D3.
What are the key properties of 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine?
1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine has a molecular weight of 316.25 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylquinolin-1-ium-2-yl)-2-methyl-3-(trideuteriomethyl)-1,2-benzazaborinine is sourced from PubChem (CID 161191977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).