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

C9H13N3O5S — CID 146616043

IUPAC2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl 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)
InChIKeyBVOIIEUIRMGAFZ-UHFFFAOYSA-N
MW275.29 g/mol
LogP-1.40
Rot. Bonds6

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

2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate (PubChem CID 146616043) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate.

Molecular Properties

Compound Name2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate
PubChem CID146616043
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl 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)
InChIKeyBVOIIEUIRMGAFZ-UHFFFAOYSA-N
XLogP-1.40
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-[4-(Methylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 146572159
(2,2,2-Trifluoroacetyl) 3-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]propanoate
CID 146572163
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
3-[4-(2-Hydroxypropylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol
CID 153586131
Methyl 2,2,2-trifluoroacetate;3-[4-(propylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 153586137
3-[4-(3-Hydroxybutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoroprop-1-en-2-ol
CID 153586140
methyl (2S)-2-amino-4-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]butanoate;2,2,2-trifluoroacetate
CID 153586141
3-[4-[(1-Hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methylprop-1-ene
CID 153586151
Methyl 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]acetate;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 153586159
Methyl 2-amino-4-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]butanoate;methyl 2,2,2-trifluoroacetate
CID 153586168
3-[4-(Prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 153586169
3-[4-(Butylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
CID 153586172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate?
The IUPAC name of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate (CID 146616043) is 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate.
What is the SMILES notation for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate?
The canonical SMILES for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl 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 sulfate?
The InChIKey is BVOIIEUIRMGAFZ-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate?
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate has a molecular weight of 275.29 g/mol, XLogP of -1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate is sourced from PubChem (CID 146616043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).