2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole

C26H29N5+2 — CID 157255806

IUPAC2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(-c2c(C([2H])([2H])[2H])cc(C)c(-c3cn4c5ccccc5nc4n3C)[n+]2C)[n+](C)cc1C
InChIInChI=1S/C26H29N5/c1-16-13-22(28(5)14-19(16)4)24-17(2)12-18(3)25(30(24)7)23-15-31-21-11-9-8-10-20(21)27-26(31)29(23)6/h8-15H,1-7H3/q+2/i1D3,2D3
InChIKeySMWMKJKHYQLAAL-WFGJKAKNSA-N
MW417.59 g/mol
LogP4.04
Rot. Bonds4

About 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole

2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole (PubChem CID 157255806) has the molecular formula C26H29N5+2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
PubChem CID157255806
Molecular FormulaC26H29N5+2
Molecular Weight417.59 g/mol
Exact Mass417.28
IUPAC Name2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(-c2c(C([2H])([2H])[2H])cc(C)c(-c3cn4c5ccccc5nc4n3C)[n+]2C)[n+](C)cc1C
InChIInChI=1S/C26H29N5/c1-16-13-22(28(5)14-19(16)4)24-17(2)12-18(3)25(30(24)7)23-15-31-21-11-9-8-10-20(21)27-26(31)29(23)6/h8-15H,1-7H3/q+2/i1D3,2D3
InChIKeySMWMKJKHYQLAAL-WFGJKAKNSA-N
XLogP4.04
TPSA29.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255805
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 140944490
2-[1,3-dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole;6-[6-(1,4-dimethylpyridin-1-ium-2-yl)-1,3,5-trimethylpyridin-1-ium-2-yl]-2,3,7-trimethylimidazo[1,2-a]imidazole;6-[6-(1,5-dimethylpyridin-1-ium-2-yl)-1,3,5-trimethylpyridin-1-ium-2-yl]-2,3,7-trimethylimidazo[1,2-a]imidazole;2,3,7-trimethyl-6-[1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]imidazo[1,2-a]imidazole
CID 159780360
2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole
CID 157292294
1,3,5-trimethyl-2-(2-methylphenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)pyridin-1-ium
CID 140944348
7-methyl-6-[1,3,5-trimethyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]imidazo[1,2-a]imidazole
CID 140944429
4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165161149
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 165161283
2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole
CID 159566360
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole?
The IUPAC name of 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole (CID 157255806) is 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole.
What is the SMILES notation for 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole?
The canonical SMILES for 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cc(-c2c(C([2H])([2H])[2H])cc(C)c(-c3cn4c5ccccc5nc4n3C)[n+]2C)[n+](C)cc1C.
What is the InChIKey of 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole?
The InChIKey is SMWMKJKHYQLAAL-WFGJKAKNSA-N. The full InChI is InChI=1S/C26H29N5/c1-16-13-22(28(5)14-19(16)4)24-17(2)12-18(3)25(30(24)7)23-15-31-21-11-9-8-10-20(21)27-26(31)29(23)6/h8-15H,1-7H3/q+2/i1D3,2D3.
What are the key properties of 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole?
2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole has a molecular weight of 417.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole is sourced from PubChem (CID 157255806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).