3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate

C11H15N3O5S — CID 146616207

IUPAC3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate
SMILESC=CCNC(=O)c1cc[n+](CCCOS(=O)(=O)[O-])nc1
InChIInChI=1S/C11H15N3O5S/c1-2-5-12-11(15)10-4-7-14(13-9-10)6-3-8-19-20(16,17)18/h2,4,7,9H,1,3,5-6,8H2,(H-,12,15,16,17,18)
InChIKeyQVHNIRKRKOYZCV-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.85
Rot. Bonds8

About 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate

3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate (PubChem CID 146616207) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate.

Molecular Properties

Compound Name3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate
PubChem CID146616207
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate
SMILESC=CCNC(=O)c1cc[n+](CCCOS(=O)(=O)[O-])nc1
InChIInChI=1S/C11H15N3O5S/c1-2-5-12-11(15)10-4-7-14(13-9-10)6-3-8-19-20(16,17)18/h2,4,7,9H,1,3,5-6,8H2,(H-,12,15,16,17,18)
InChIKeyQVHNIRKRKOYZCV-UHFFFAOYSA-N
XLogP-0.85
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate?
The IUPAC name of 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate (CID 146616207) is 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate.
What is the SMILES notation for 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate?
The canonical SMILES for 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate is C=CCNC(=O)c1cc[n+](CCCOS(=O)(=O)[O-])nc1.
What is the InChIKey of 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate?
The InChIKey is QVHNIRKRKOYZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-2-5-12-11(15)10-4-7-14(13-9-10)6-3-8-19-20(16,17)18/h2,4,7,9H,1,3,5-6,8H2,(H-,12,15,16,17,18).
What are the key properties of 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate?
3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate has a molecular weight of 301.32 g/mol, XLogP of -0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate is sourced from PubChem (CID 146616207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).