3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine

C22H20N8+2 — CID 102320908

IUPAC3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine
SMILESc1ccc(C[n+]2ccn(-c3ccc(-n4cc[n+](Cc5ccccn5)c4)nn3)c2)nc1
InChIInChI=1S/C22H20N8/c1-3-9-23-19(5-1)15-27-11-13-29(17-27)21-7-8-22(26-25-21)30-14-12-28(18-30)16-20-6-2-4-10-24-20/h1-14,17-18H,15-16H2/q+2
InChIKeyVFOCRSZQZCHJSC-UHFFFAOYSA-N
MW396.46 g/mol
LogP1.52
Rot. Bonds6

About 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine

3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine (PubChem CID 102320908) has the molecular formula C22H20N8+2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine.

Molecular Properties

Compound Name3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine
PubChem CID102320908
Molecular FormulaC22H20N8+2
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine
SMILESc1ccc(C[n+]2ccn(-c3ccc(-n4cc[n+](Cc5ccccn5)c4)nn3)c2)nc1
InChIInChI=1S/C22H20N8/c1-3-9-23-19(5-1)15-27-11-13-29(17-27)21-7-8-22(26-25-21)30-14-12-28(18-30)16-20-6-2-4-10-24-20/h1-14,17-18H,15-16H2/q+2
InChIKeyVFOCRSZQZCHJSC-UHFFFAOYSA-N
XLogP1.52
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,11-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 102336311
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
2,6-bis[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]pyridine
CID 102320907
2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine
CID 102482449
4-benzyl-1-(pyridin-2-ylmethyl)pyridin-1-ium
CID 910896
2-[2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]ethyl]pyridine;iodide;hydrate
CID 139099427
1-(pyridin-2-ylmethyl)pyridin-1-ium-3-amine bromide
CID 652761
3,6-bis(2-pyridin-2-ylethyl)-1,2,4,5-tetrazine
CID 162747198
6-(azepan-1-yl)-N-(pyridin-2-ylmethyl)pyridazine-3-carboxamide
CID 109120839
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
1-(2-pyridin-2-ylethyl)pyridin-2-one
CID 116618481

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine?
The IUPAC name of 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine (CID 102320908) is 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine.
What is the SMILES notation for 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine?
The canonical SMILES for 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine is c1ccc(C[n+]2ccn(-c3ccc(-n4cc[n+](Cc5ccccn5)c4)nn3)c2)nc1.
What is the InChIKey of 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine?
The InChIKey is VFOCRSZQZCHJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8/c1-3-9-23-19(5-1)15-27-11-13-29(17-27)21-7-8-22(26-25-21)30-14-12-28(18-30)16-20-6-2-4-10-24-20/h1-14,17-18H,15-16H2/q+2.
What are the key properties of 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine?
3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine has a molecular weight of 396.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine is sourced from PubChem (CID 102320908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).