(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole

C24H28N5+ — CID 123501271

IUPAC(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
SMILESC[C@@H]1N(C)c2ccccc2N1c1cccc(N2c3ccccc3N(C)[C@@H]2C)[n+]1C
InChIInChI=1S/C24H28N5/c1-17-25(3)19-11-6-8-13-21(19)28(17)23-15-10-16-24(27(23)5)29-18(2)26(4)20-12-7-9-14-22(20)29/h6-18H,1-5H3/q+1/t17-,18+
InChIKeyCUNZAFTUIGYYOS-HDICACEKSA-N
MW386.52 g/mol
LogP4.38
Rot. Bonds2

About (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole

(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole (PubChem CID 123501271) has the molecular formula C24H28N5+ and a molecular weight of 386.52 g/mol. Its IUPAC name is (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
PubChem CID123501271
Molecular FormulaC24H28N5+
Molecular Weight386.52 g/mol
Exact Mass386.23
IUPAC Name(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
SMILESC[C@@H]1N(C)c2ccccc2N1c1cccc(N2c3ccccc3N(C)[C@@H]2C)[n+]1C
InChIInChI=1S/C24H28N5/c1-17-25(3)19-11-6-8-13-21(19)28(17)23-15-10-16-24(27(23)5)29-18(2)26(4)20-12-7-9-14-22(20)29/h6-18H,1-5H3/q+1/t17-,18+
InChIKeyCUNZAFTUIGYYOS-HDICACEKSA-N
XLogP4.38
TPSA16.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 58240298
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylquinoline
CID 140917852
(2S)-1,2-dimethyl-3-(3-methyl-4-pyridinyl)-2H-benzimidazole
CID 118314581
2-[(2R)-3-(1,2-dideuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-6-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium;2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]pyridin-1-ium;(2R)-3-[6-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-1,2-dimethyl-2H-imidazo[4,5-b]pyridine;(2R)-1,2-dimethyl-3-[1-methyl-6-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]pyridin-1-ium-2-yl]-2H-benzimidazole
CID 159407087
bis((2R)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole);(2S)-1-(2,6-dimethylphenyl)-2-methyl-3-(2-methylphenyl)-2H-imidazole;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-imidazole
CID 160784637
1,2-dimethyl-3-(4-methyl-2,6-diphenylphenyl)-2H-benzimidazole
CID 166657827
1,2-dimethyl-3-propan-2-yl-2H-benzimidazole
CID 160589142
(2R)-1,2-dimethyl-3-[2-(3-methylheptan-3-yl)phenyl]-2H-benzimidazole
CID 134524763
5-(2,3-dimethyl-2H-benzimidazol-1-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 22295960
5-(2,3-dimethyl-2H-benzimidazol-1-yl)-6-hydroxy-1H-pyrimidine-2,4-dione
CID 22295579
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-2H-benzimidazole;1-methyl-2-[(2R)-2-methyl-3-(2-methylphenyl)-2H-imidazol-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-1-(2-methylphenyl)pyrazol-2-ium-3-yl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;(2R)-2-methyl-1-(2-methylphenyl)-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 160960699
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylisoquinoline
CID 140917878

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole?
The IUPAC name of (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole (CID 123501271) is (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole.
What is the SMILES notation for (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole?
The canonical SMILES for (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole is C[C@@H]1N(C)c2ccccc2N1c1cccc(N2c3ccccc3N(C)[C@@H]2C)[n+]1C.
What is the InChIKey of (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole?
The InChIKey is CUNZAFTUIGYYOS-HDICACEKSA-N. The full InChI is InChI=1S/C24H28N5/c1-17-25(3)19-11-6-8-13-21(19)28(17)23-15-10-16-24(27(23)5)29-18(2)26(4)20-12-7-9-14-22(20)29/h6-18H,1-5H3/q+1/t17-,18+.
What are the key properties of (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole?
(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole has a molecular weight of 386.52 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole is sourced from PubChem (CID 123501271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).