3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium

C18H16N2O3 — CID 12568122

IUPAC3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium
SMILESCOc1ccc(-c2cc[n+]([O-])nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16N2O3/c1-22-15-7-3-13(4-8-15)17-11-12-20(21)19-18(17)14-5-9-16(23-2)10-6-14/h3-12H,1-2H3
InChIKeyVLALFAPSFVWYNN-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.07
Rot. Bonds4

About 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium

3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium (PubChem CID 12568122) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium.

Molecular Properties

Compound Name3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium
PubChem CID12568122
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium
SMILESCOc1ccc(-c2cc[n+]([O-])nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16N2O3/c1-22-15-7-3-13(4-8-15)17-11-12-20(21)19-18(17)14-5-9-16(23-2)10-6-14/h3-12H,1-2H3
InChIKeyVLALFAPSFVWYNN-UHFFFAOYSA-N
XLogP3.07
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium?
The IUPAC name of 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium (CID 12568122) is 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium.
What is the SMILES notation for 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium?
The canonical SMILES for 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium is COc1ccc(-c2cc[n+]([O-])nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium?
The InChIKey is VLALFAPSFVWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-15-7-3-13(4-8-15)17-11-12-20(21)19-18(17)14-5-9-16(23-2)10-6-14/h3-12H,1-2H3.
What are the key properties of 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium?
3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium has a molecular weight of 308.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methoxyphenyl)-1-oxidopyridazin-1-ium is sourced from PubChem (CID 12568122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).