2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate

C11H12N4O3S — CID 142529956

IUPAC2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCc1ccnc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)n1
InChIInChI=1S/C11H12N4O3S/c1-9-2-4-12-11(14-9)10-3-5-15(13-8-10)6-7-19(16,17)18/h2-5,8H,6-7H2,1H3
InChIKeyDIKCQWCOWFEKCY-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.32
Rot. Bonds4

About 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate

2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 142529956) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID142529956
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCc1ccnc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)n1
InChIInChI=1S/C11H12N4O3S/c1-9-2-4-12-11(14-9)10-3-5-15(13-8-10)6-7-19(16,17)18/h2-5,8H,6-7H2,1H3
InChIKeyDIKCQWCOWFEKCY-UHFFFAOYSA-N
XLogP-0.32
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 142529956) is 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate is Cc1ccnc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)n1.
What is the InChIKey of 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is DIKCQWCOWFEKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-9-2-4-12-11(14-9)10-3-5-15(13-8-10)6-7-19(16,17)18/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 280.31 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 142529956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).