methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate

C12H15N4O4S+ — CID 154674567

IUPACmethyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2cnn(C)c(=O)c2)cn1
InChIInChI=1S/C12H15N4O4S/c1-15-12(17)7-11(9-13-15)10-3-4-16(14-8-10)5-6-21(18,19)20-2/h3-4,7-9H,5-6H2,1-2H3/q+1
InChIKeyHCEIIFXXYAALPO-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.89
Rot. Bonds5

About methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 154674567) has the molecular formula C12H15N4O4S+ and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID154674567
Molecular FormulaC12H15N4O4S+
Molecular Weight311.34 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2cnn(C)c(=O)c2)cn1
InChIInChI=1S/C12H15N4O4S/c1-15-12(17)7-11(9-13-15)10-3-4-16(14-8-10)5-6-21(18,19)20-2/h3-4,7-9H,5-6H2,1-2H3/q+1
InChIKeyHCEIIFXXYAALPO-UHFFFAOYSA-N
XLogP-0.89
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 154674567) is methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2cnn(C)c(=O)c2)cn1.
What is the InChIKey of methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is HCEIIFXXYAALPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O4S/c1-15-12(17)7-11(9-13-15)10-3-4-16(14-8-10)5-6-21(18,19)20-2/h3-4,7-9H,5-6H2,1-2H3/q+1.
What are the key properties of methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 311.34 g/mol, XLogP of -0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-methyl-6-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 154674567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).