3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole

C21H14N11O3+ — CID 173074195

IUPAC3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole
SMILESc1cc(-c2nocc2-c2conc2-c2ncc(-c3[nH]c(-c4cnc(-c5ncc[nH]5)[nH]4)c[nH+]3)[nH]2)on1
InChIInChI=1S/C21H13N11O3/c1-2-27-35-15(1)16-10(8-33-31-16)11-9-34-32-17(11)19-25-7-14(30-19)18-24-5-12(28-18)13-6-26-21(29-13)20-22-3-4-23-20/h1-9H,(H,22,23)(H,24,28)(H,25,30)(H,26,29)/p+1
InChIKeyLPBZACJAVQQJFI-UHFFFAOYSA-O
MW468.42 g/mol
LogP2.96
Rot. Bonds6

About 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole

3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole (PubChem CID 173074195) has the molecular formula C21H14N11O3+ and a molecular weight of 468.42 g/mol. Its IUPAC name is 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole
PubChem CID173074195
Molecular FormulaC21H14N11O3+
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Name3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole
SMILESc1cc(-c2nocc2-c2conc2-c2ncc(-c3[nH]c(-c4cnc(-c5ncc[nH]5)[nH]4)c[nH+]3)[nH]2)on1
InChIInChI=1S/C21H13N11O3/c1-2-27-35-15(1)16-10(8-33-31-16)11-9-34-32-17(11)19-25-7-14(30-19)18-24-5-12(28-18)13-6-26-21(29-13)20-22-3-4-23-20/h1-9H,(H,22,23)(H,24,28)(H,25,30)(H,26,29)/p+1
InChIKeyLPBZACJAVQQJFI-UHFFFAOYSA-O
XLogP2.96
TPSA194.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole?
The IUPAC name of 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole (CID 173074195) is 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole?
The canonical SMILES for 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole is c1cc(-c2nocc2-c2conc2-c2ncc(-c3[nH]c(-c4cnc(-c5ncc[nH]5)[nH]4)c[nH+]3)[nH]2)on1.
What is the InChIKey of 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole?
The InChIKey is LPBZACJAVQQJFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13N11O3/c1-2-27-35-15(1)16-10(8-33-31-16)11-9-34-32-17(11)19-25-7-14(30-19)18-24-5-12(28-18)13-6-26-21(29-13)20-22-3-4-23-20/h1-9H,(H,22,23)(H,24,28)(H,25,30)(H,26,29)/p+1.
What are the key properties of 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole?
3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole has a molecular weight of 468.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]-1H-imidazol-3-ium-2-yl]-1H-imidazol-2-yl]-4-[3-(1,2-oxazol-5-yl)-1,2-oxazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 173074195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).