2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium

C56H59N12O3+7 — CID 160698753

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium
SMILESC[n+]1c(-c2oc3ccccc3[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(-c2cccc(-c3oc4ccccc4[n+]3C)[n+]2C)n(C)n1.Cc1ncc(-c2cccc(-c3oc4ccccc4[n+]3C)[n+]2C)n1C
InChIInChI=1S/2C19H20N4O.C18H19N4O/c1-13-20-12-17(21(13)2)14-9-7-10-16(22(14)3)19-23(4)15-8-5-6-11-18(15)24-19;1-13-12-17(23(4)20-13)14-9-7-10-16(21(14)2)19-22(3)15-8-5-6-11-18(15)24-19;1-19-12-7-13-22(19)17-11-6-9-15(20(17)2)18-21(3)14-8-4-5-10-16(14)23-18/h2*5-12H,1-4H3;4-13H,1-3H3/q2*+2;+3
InChIKeyVNSVFMJCRYVHJJ-UHFFFAOYSA-N
MW948.17 g/mol
LogP6.28
Rot. Bonds6

About 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium

2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium (PubChem CID 160698753) has the molecular formula C56H59N12O3+7 and a molecular weight of 948.17 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium
PubChem CID160698753
Molecular FormulaC56H59N12O3+7
Molecular Weight948.17 g/mol
Exact Mass947.48
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium
SMILESC[n+]1c(-c2oc3ccccc3[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(-c2cccc(-c3oc4ccccc4[n+]3C)[n+]2C)n(C)n1.Cc1ncc(-c2cccc(-c3oc4ccccc4[n+]3C)[n+]2C)n1C
InChIInChI=1S/2C19H20N4O.C18H19N4O/c1-13-20-12-17(21(13)2)14-9-7-10-16(22(14)3)19-23(4)15-8-5-6-11-18(15)24-19;1-13-12-17(23(4)20-13)14-9-7-10-16(21(14)2)19-22(3)15-8-5-6-11-18(15)24-19;1-19-12-7-13-22(19)17-11-6-9-15(20(17)2)18-21(3)14-8-4-5-10-16(14)23-18/h2*5-12H,1-4H3;4-13H,1-3H3/q2*+2;+3
InChIKeyVNSVFMJCRYVHJJ-UHFFFAOYSA-N
XLogP6.28
TPSA107.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.17
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium with MolForge

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Related Compounds

US9580432, Example P-l
CID 137528697
10-[2-[4-(6-Fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-4-(3-methylpyrazin-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 16129440
2-[4-(5,6-Difluoro-1,3-benzoxazol-2-yl)-6-([1,3]oxazolo[4,5-d]pyridazin-2-yl)-1,3,5-triazin-2-yl]-[1,3]oxazolo[5,4-d]pyrimidine
CID 156081045
[4-[[2-(Difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
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[6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;N-methyl-6-(2-methyl-1,3-benzoxazol-5-yl)-N-(oxan-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 157093503
2-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole;5-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,3,4-oxadiazol-2-one;5-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine;2-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]pyridine;3-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole;4-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(2,2,2-trifluoroethyl)-5-(trifluoromethoxy)triazole
CID 158060928
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 158510048
3-(3,5-dimethylphenyl)-1-[(Z)-2-(1-methyl-1,2,4-triazol-3-yl)ethenyl]-1,2,4-triazole;2-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3-benzoxazole;5-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-3-methyl-1,2,4-triazine;2-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]pyridine;3-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole;4-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-2-(2,2,2-trifluoroethyl)-5-(trifluoromethoxy)triazole;3-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-[(Z)-2-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]ethenyl]-4-(trifluoromethoxy)-1,2,5-thiadiazole
CID 158536431
(3,3-difluoroazetidin-1-yl)-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone;bis([(3R)-3-fluoropyrrolidin-1-yl]-[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]methanone);[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone;[6-(2-methyl-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-[(3S)-3-pyrazol-1-ylpyrrolidin-1-yl]methanone
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[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
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[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
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[(2S)-2-[(4-phenylimidazol-1-yl)methyl]pyrrolidin-1-yl]-[3-[3-[3-pyrimidin-2-yl-2-[(2S)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyridin-7-yl]phenyl]pyrazolo[1,5-a]pyridin-2-yl]methanone
CID 170978065

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium (CID 160698753) is 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium is C[n+]1c(-c2oc3ccccc3[n+]2C)cccc1-n1ccc[n+]1C.Cc1cc(-c2cccc(-c3oc4ccccc4[n+]3C)[n+]2C)n(C)n1.Cc1ncc(-c2cccc(-c3oc4ccccc4[n+]3C)[n+]2C)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium?
The InChIKey is VNSVFMJCRYVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N4O.C18H19N4O/c1-13-20-12-17(21(13)2)14-9-7-10-16(22(14)3)19-23(4)15-8-5-6-11-18(15)24-19;1-13-12-17(23(4)20-13)14-9-7-10-16(21(14)2)19-22(3)15-8-5-6-11-18(15)24-19;1-19-12-7-13-22(19)17-11-6-9-15(20(17)2)18-21(3)14-8-4-5-10-16(14)23-18/h2*5-12H,1-4H3;4-13H,1-3H3/q2*+2;+3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium?
2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium has a molecular weight of 948.17 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;2-[6-(2,5-dimethylpyrazol-3-yl)-1-methylpyridin-1-ium-2-yl]-3-methyl-1,3-benzoxazol-3-ium;3-methyl-2-[1-methyl-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium-2-yl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 160698753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).