2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate

C9H14N3O5S+ — CID 146616044

IUPAC2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate
SMILESCCNC(=O)c1cc[n+](CCOS(=O)(=O)O)nc1
InChIInChI=1S/C9H13N3O5S/c1-2-10-9(13)8-3-4-12(11-7-8)5-6-17-18(14,15)16/h3-4,7H,2,5-6H2,1H3,(H-,10,13,14,15,16)/p+1
InChIKeyBVOIIEUIRMGAFZ-UHFFFAOYSA-O
MW276.29 g/mol
LogP-1.06
Rot. Bonds6

About 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate

2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate (PubChem CID 146616044) has the molecular formula C9H14N3O5S+ and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate
PubChem CID146616044
Molecular FormulaC9H14N3O5S+
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Name2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate
SMILESCCNC(=O)c1cc[n+](CCOS(=O)(=O)O)nc1
InChIInChI=1S/C9H13N3O5S/c1-2-10-9(13)8-3-4-12(11-7-8)5-6-17-18(14,15)16/h3-4,7H,2,5-6H2,1H3,(H-,10,13,14,15,16)/p+1
InChIKeyBVOIIEUIRMGAFZ-UHFFFAOYSA-O
XLogP-1.06
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate?
The IUPAC name of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate (CID 146616044) is 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate is CCNC(=O)c1cc[n+](CCOS(=O)(=O)O)nc1.
What is the InChIKey of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate?
The InChIKey is BVOIIEUIRMGAFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O5S/c1-2-10-9(13)8-3-4-12(11-7-8)5-6-17-18(14,15)16/h3-4,7H,2,5-6H2,1H3,(H-,10,13,14,15,16)/p+1.
What are the key properties of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate?
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate has a molecular weight of 276.29 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 146616044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).