5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole

C79H92N7+3 — CID 160683997

IUPAC5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole
SMILESCCc1ccc(-c2ccccc2C)[n+](C)c1.Cc1ccccc1N1C=CN(c2ccccc2)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@@H]1C.[2H]C([2H])(C)Cc1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1
InChIInChI=1S/C17H18N2.C16H18N2.C16H20N.2C15H18N/c1-14-8-6-7-11-17(14)19-13-12-18(15(19)2)16-9-4-3-5-10-16;1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;1-4-7-14-10-11-16(17(3)12-14)15-9-6-5-8-13(15)2;2*1-4-13-9-10-15(16(3)11-13)14-8-6-5-7-12(14)2/h3-13,15H,1-2H3;4-11,13H,1-3H3;5-6,8-12H,4,7H2,1-3H3;2*5-11H,4H2,1-3H3/q;;3*+1/t15-;13-;;;/m00.../s1/i;;2*4D2;
InChIKeyFDTOHKCHRYLKEF-FGVJJOMESA-N
MW1143.68 g/mol
LogP17.60
Rot. Bonds10

About 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole

5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole (PubChem CID 160683997) has the molecular formula C79H92N7+3 and a molecular weight of 1143.68 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole.

Molecular Properties

Compound Name5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole
PubChem CID160683997
Molecular FormulaC79H92N7+3
Molecular Weight1143.68 g/mol
Exact Mass1142.76
IUPAC Name5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole
SMILESCCc1ccc(-c2ccccc2C)[n+](C)c1.Cc1ccccc1N1C=CN(c2ccccc2)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@@H]1C.[2H]C([2H])(C)Cc1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1
InChIInChI=1S/C17H18N2.C16H18N2.C16H20N.2C15H18N/c1-14-8-6-7-11-17(14)19-13-12-18(15(19)2)16-9-4-3-5-10-16;1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;1-4-7-14-10-11-16(17(3)12-14)15-9-6-5-8-13(15)2;2*1-4-13-9-10-15(16(3)11-13)14-8-6-5-7-12(14)2/h3-13,15H,1-2H3;4-11,13H,1-3H3;5-6,8-12H,4,7H2,1-3H3;2*5-11H,4H2,1-3H3/q;;3*+1/t15-;13-;;;/m00.../s1/i;;2*4D2;
InChIKeyFDTOHKCHRYLKEF-FGVJJOMESA-N
XLogP17.60
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.68
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole?
The IUPAC name of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole (CID 160683997) is 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole.
What is the SMILES notation for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole?
The canonical SMILES for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole is CCc1ccc(-c2ccccc2C)[n+](C)c1.Cc1ccccc1N1C=CN(c2ccccc2)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@@H]1C.[2H]C([2H])(C)Cc1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1.
What is the InChIKey of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole?
The InChIKey is FDTOHKCHRYLKEF-FGVJJOMESA-N. The full InChI is InChI=1S/C17H18N2.C16H18N2.C16H20N.2C15H18N/c1-14-8-6-7-11-17(14)19-13-12-18(15(19)2)16-9-4-3-5-10-16;1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;1-4-7-14-10-11-16(17(3)12-14)15-9-6-5-8-13(15)2;2*1-4-13-9-10-15(16(3)11-13)14-8-6-5-7-12(14)2/h3-13,15H,1-2H3;4-11,13H,1-3H3;5-6,8-12H,4,7H2,1-3H3;2*5-11H,4H2,1-3H3/q;;3*+1/t15-;13-;;;/m00.../s1/i;;2*4D2;.
What are the key properties of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole?
5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole has a molecular weight of 1143.68 g/mol, XLogP of 17.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dideuteriopropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole is sourced from PubChem (CID 160683997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).