2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

C11H13N4O3S+ — CID 154679158

IUPAC2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCc1ccc(-c2cc[n+](CCS(=O)(=O)O)nc2)nn1
InChIInChI=1S/C11H12N4O3S/c1-9-2-3-11(14-13-9)10-4-5-15(12-8-10)6-7-19(16,17)18/h2-5,8H,6-7H2,1H3/p+1
InChIKeyCBGWWDXQGWYPCG-UHFFFAOYSA-O
MW281.32 g/mol
LogP0.02
Rot. Bonds4

About 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid

2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (PubChem CID 154679158) has the molecular formula C11H13N4O3S+ and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
PubChem CID154679158
Molecular FormulaC11H13N4O3S+
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
SMILESCc1ccc(-c2cc[n+](CCS(=O)(=O)O)nc2)nn1
InChIInChI=1S/C11H12N4O3S/c1-9-2-3-11(14-13-9)10-4-5-15(12-8-10)6-7-19(16,17)18/h2-5,8H,6-7H2,1H3/p+1
InChIKeyCBGWWDXQGWYPCG-UHFFFAOYSA-O
XLogP0.02
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139555438
2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 154673316
2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139554994
2-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 156626104
3-[4-(2-chloropyrimidin-4-yl)pyridazin-1-ium-1-yl]propane-1-sulfonic acid
CID 155762380
3-methyl-6-[6-(6-methyl-3-pyridinyl)-3-pyridinyl]pyridazine
CID 118345277
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830127
3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555040
2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 137499855
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 147125895

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid (CID 154679158) is 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is Cc1ccc(-c2cc[n+](CCS(=O)(=O)O)nc2)nn1.
What is the InChIKey of 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
The InChIKey is CBGWWDXQGWYPCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4O3S/c1-9-2-3-11(14-13-9)10-4-5-15(12-8-10)6-7-19(16,17)18/h2-5,8H,6-7H2,1H3/p+1.
What are the key properties of 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid?
2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid has a molecular weight of 281.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 154679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).