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

C112H126N18+8 — CID 160960699

IUPAC2-[(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
SMILESCc1ccccc1-c1cccc(-n2ccc[n+]2C)[n+]1C.Cc1ccccc1-c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C.Cc1ccccc1-c1cccc(N2c3ccccc3N(C)[C@@H]2C)[n+]1C.Cc1ccccc1-n1ccc(-c2cccc[n+]2C)[n+]1C.Cc1ccccc1N1C=CN(c2cccc[n+]2C)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(c2cccc[n+]2C)[C@@H]1C
InChIInChI=1S/C22H24N3.C21H22N3.C18H22N3.2C17H19N3.C17H20N3/c1-16-10-5-6-11-18(16)19-14-9-15-22(24(19)4)25-17(2)23(3)20-12-7-8-13-21(20)25;1-16-10-4-5-11-18(16)23-17(2)24(20-13-7-6-12-19(20)23)21-14-8-9-15-22(21)3;1-14-8-5-6-9-16(14)17-10-7-11-18(20(17)4)21-13-12-19(3)15(21)2;1-14-8-4-5-9-15(14)16-10-6-11-17(19(16)3)20-13-7-12-18(20)2;1-14-8-4-5-9-15(14)20-13-11-17(19(20)3)16-10-6-7-12-18(16)2;1-14-8-4-5-9-16(14)19-12-13-20(15(19)2)17-10-6-7-11-18(17)3/h5-15,17H,1-4H3;4-15,17H,1-3H3;5-13,15H,1-4H3;2*4-13H,1-3H3;4-13,15H,1-3H3/q3*+1;2*+2;+1/t2*17-;15-;;;15-/m010..1/s1
InChIKeyQOWZTNIOJNXXIS-KXQILMBOSA-N
MW1724.37 g/mol
LogP19.10
Rot. Bonds12

About 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

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 (PubChem CID 160960699) has the molecular formula C112H126N18+8 and a molecular weight of 1724.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID160960699
Molecular FormulaC112H126N18+8
Molecular Weight1724.37 g/mol
Exact Mass1723.04
IUPAC Name2-[(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
SMILESCc1ccccc1-c1cccc(-n2ccc[n+]2C)[n+]1C.Cc1ccccc1-c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C.Cc1ccccc1-c1cccc(N2c3ccccc3N(C)[C@@H]2C)[n+]1C.Cc1ccccc1-n1ccc(-c2cccc[n+]2C)[n+]1C.Cc1ccccc1N1C=CN(c2cccc[n+]2C)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(c2cccc[n+]2C)[C@@H]1C
InChIInChI=1S/C22H24N3.C21H22N3.C18H22N3.2C17H19N3.C17H20N3/c1-16-10-5-6-11-18(16)19-14-9-15-22(24(19)4)25-17(2)23(3)20-12-7-8-13-21(20)25;1-16-10-4-5-11-18(16)23-17(2)24(20-13-7-6-12-19(20)23)21-14-8-9-15-22(21)3;1-14-8-5-6-9-16(14)17-10-7-11-18(20(17)4)21-13-12-19(3)15(21)2;1-14-8-4-5-9-15(14)16-10-6-11-17(19(16)3)20-13-7-12-18(20)2;1-14-8-4-5-9-15(14)20-13-11-17(19(20)3)16-10-6-7-12-18(16)2;1-14-8-4-5-9-16(14)19-12-13-20(15(19)2)17-10-6-7-11-18(17)3/h5-15,17H,1-4H3;4-15,17H,1-3H3;5-13,15H,1-4H3;2*4-13H,1-3H3;4-13,15H,1-3H3/q3*+1;2*+2;+1/t2*17-;15-;;;15-/m010..1/s1
InChIKeyQOWZTNIOJNXXIS-KXQILMBOSA-N
XLogP19.10
TPSA66.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001724.37
LogP ≤ 519.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1cccc(-n2ccc[n+]2C)[n+]1C.Cc1ccccc1-c1cccc(N2C=CN(C)[C@@H]2C)[n+]1C.Cc1ccccc1-c1cccc(N2c3ccccc3N(C)[C@@H]2C)[n+]1C.Cc1ccccc1-n1ccc(-c2cccc[n+]2C)[n+]1C.Cc1ccccc1N1C=CN(c2cccc[n+]2C)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(c2cccc[n+]2C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is QOWZTNIOJNXXIS-KXQILMBOSA-N. The full InChI is InChI=1S/C22H24N3.C21H22N3.C18H22N3.2C17H19N3.C17H20N3/c1-16-10-5-6-11-18(16)19-14-9-15-22(24(19)4)25-17(2)23(3)20-12-7-8-13-21(20)25;1-16-10-4-5-11-18(16)23-17(2)24(20-13-7-6-12-19(20)23)21-14-8-9-15-22(21)3;1-14-8-5-6-9-16(14)17-10-7-11-18(20(17)4)21-13-12-19(3)15(21)2;1-14-8-4-5-9-15(14)16-10-6-11-17(19(16)3)20-13-7-12-18(20)2;1-14-8-4-5-9-15(14)20-13-11-17(19(20)3)16-10-6-7-12-18(16)2;1-14-8-4-5-9-16(14)19-12-13-20(15(19)2)17-10-6-7-11-18(17)3/h5-15,17H,1-4H3;4-15,17H,1-3H3;5-13,15H,1-4H3;2*4-13H,1-3H3;4-13,15H,1-3H3/q3*+1;2*+2;+1/t2*17-;15-;;;15-/m010..1/s1.
What are the key properties of 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?
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 has a molecular weight of 1724.37 g/mol, XLogP of 19.10, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160960699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).