3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine

C28H22N8O2 — CID 165154926

IUPAC3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine
SMILESCn1[c-][n+](-c2cncc(Oc3ccnc(-c4cc(Oc5cncc(-[n+]6[c-]n(C)cc6)c5)ccn4)c3)c2)cc1
InChIInChI=1S/C28H22N8O2/c1-33-7-9-35(19-33)21-11-25(17-29-15-21)37-23-3-5-31-27(13-23)28-14-24(4-6-32-28)38-26-12-22(16-30-18-26)36-10-8-34(2)20-36/h3-18H,1-2H3
InChIKeyAPWWPYFRECQTSM-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.35
Rot. Bonds7

About 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine

3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine (PubChem CID 165154926) has the molecular formula C28H22N8O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine.

Molecular Properties

Compound Name3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine
PubChem CID165154926
Molecular FormulaC28H22N8O2
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine
SMILESCn1[c-][n+](-c2cncc(Oc3ccnc(-c4cc(Oc5cncc(-[n+]6[c-]n(C)cc6)c5)ccn4)c3)c2)cc1
InChIInChI=1S/C28H22N8O2/c1-33-7-9-35(19-33)21-11-25(17-29-15-21)37-23-3-5-31-27(13-23)28-14-24(4-6-32-28)38-26-12-22(16-30-18-26)36-10-8-34(2)20-36/h3-18H,1-2H3
InChIKeyAPWWPYFRECQTSM-UHFFFAOYSA-N
XLogP3.35
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine?
The IUPAC name of 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine (CID 165154926) is 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine.
What is the SMILES notation for 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine?
The canonical SMILES for 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine is Cn1[c-][n+](-c2cncc(Oc3ccnc(-c4cc(Oc5cncc(-[n+]6[c-]n(C)cc6)c5)ccn4)c3)c2)cc1.
What is the InChIKey of 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine?
The InChIKey is APWWPYFRECQTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O2/c1-33-7-9-35(19-33)21-11-25(17-29-15-21)37-23-3-5-31-27(13-23)28-14-24(4-6-32-28)38-26-12-22(16-30-18-26)36-10-8-34(2)20-36/h3-18H,1-2H3.
What are the key properties of 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine?
3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine has a molecular weight of 502.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-5-[[2-[4-[[5-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)-3-pyridinyl]oxy]-2-pyridinyl]-4-pyridinyl]oxy]pyridine is sourced from PubChem (CID 165154926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).