methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate

C12H15N4O4S+ — CID 166830123

IUPACmethyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate
SMILESCOS(=O)(=O)OCCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C12H15N4O4S/c1-19-21(17,18)20-9-3-7-16-8-4-11(10-15-16)12-13-5-2-6-14-12/h2,4-6,8,10H,3,7,9H2,1H3/q+1
InChIKeyNKXPCCYRCOSGLD-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.12
Rot. Bonds7

About methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate

methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate (PubChem CID 166830123) has the molecular formula C12H15N4O4S+ and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate.

Molecular Properties

Compound Namemethyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate
PubChem CID166830123
Molecular FormulaC12H15N4O4S+
Molecular Weight311.34 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate
SMILESCOS(=O)(=O)OCCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C12H15N4O4S/c1-19-21(17,18)20-9-3-7-16-8-4-11(10-15-16)12-13-5-2-6-14-12/h2,4-6,8,10H,3,7,9H2,1H3/q+1
InChIKeyNKXPCCYRCOSGLD-UHFFFAOYSA-N
XLogP0.12
TPSA95.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830127
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1,1-diol
CID 166679643
2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
CID 155059395
methyl 2-[4-[5-(dimethylamino)pyrimidin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 147125895
2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 142529956
5-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 155684854
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propane-1-sulfonate
CID 139555484

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate?
The IUPAC name of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate (CID 166830123) is methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate.
What is the SMILES notation for methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate?
The canonical SMILES for methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate is COS(=O)(=O)OCCC[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate?
The InChIKey is NKXPCCYRCOSGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N4O4S/c1-19-21(17,18)20-9-3-7-16-8-4-11(10-15-16)12-13-5-2-6-14-12/h2,4-6,8,10H,3,7,9H2,1H3/q+1.
What are the key properties of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate?
methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate has a molecular weight of 311.34 g/mol, XLogP of 0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propyl sulfate is sourced from PubChem (CID 166830123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).