(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole

C22H24N3+ — CID 140944487

IUPAC(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(N2c3ccccc3N(c3ccccc3C)[C@H]2C)c1
InChIInChI=1S/C22H24N3/c1-16-13-14-23(4)22(15-16)25-18(3)24(19-10-6-5-9-17(19)2)20-11-7-8-12-21(20)25/h5-15,18H,1-4H3/q+1/t18-/m1/s1/i1D3
InChIKeyCMHMSFLRTXQCAR-HLENTGRASA-N
MW333.47 g/mol
LogP4.76
Rot. Bonds3

About (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole

(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole (PubChem CID 140944487) has the molecular formula C22H24N3+ and a molecular weight of 333.47 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
PubChem CID140944487
Molecular FormulaC22H24N3+
Molecular Weight333.47 g/mol
Exact Mass333.22
IUPAC Name(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(N2c3ccccc3N(c3ccccc3C)[C@H]2C)c1
InChIInChI=1S/C22H24N3/c1-16-13-14-23(4)22(15-16)25-18(3)24(19-10-6-5-9-17(19)2)20-11-7-8-12-21(20)25/h5-15,18H,1-4H3/q+1/t18-/m1/s1/i1D3
InChIKeyCMHMSFLRTXQCAR-HLENTGRASA-N
XLogP4.76
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-3-(2-methylphenyl)-2H-benzimidazol-1-yl]aniline
CID 123952526
(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 58240298
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
(2S)-1-tert-butyl-2-methyl-3-(2-methylphenyl)-2H-benzimidazole
CID 167085434
3-(3,5-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 121403727
(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
CID 123501271
2-tert-butyl-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 176815536
2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-3-(2-phenylphenyl)imidazol-1-ium
CID 166564082
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
CID 118409999

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole?
The IUPAC name of (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole (CID 140944487) is (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole.
What is the SMILES notation for (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole?
The canonical SMILES for (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole is [2H]C([2H])([2H])c1cc[n+](C)c(N2c3ccccc3N(c3ccccc3C)[C@H]2C)c1.
What is the InChIKey of (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole?
The InChIKey is CMHMSFLRTXQCAR-HLENTGRASA-N. The full InChI is InChI=1S/C22H24N3/c1-16-13-14-23(4)22(15-16)25-18(3)24(19-10-6-5-9-17(19)2)20-11-7-8-12-21(20)25/h5-15,18H,1-4H3/q+1/t18-/m1/s1/i1D3.
What are the key properties of (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole?
(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole has a molecular weight of 333.47 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole is sourced from PubChem (CID 140944487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).