2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate

C7H11NO3S — CID 87973006

IUPAC2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate
SMILESCCS(=O)(=O)[O-].[C+]1=CCNC=C1
InChIInChI=1S/C5H6N.C2H6O3S/c1-2-4-6-5-3-1;1-2-6(3,4)5/h2-4,6H,5H2;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZDJOMLKMVZOFHS-UHFFFAOYSA-M
MW189.24 g/mol
LogP0.01
Rot. Bonds1

About 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate

2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate (PubChem CID 87973006) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate.

Molecular Properties

Compound Name2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate
PubChem CID87973006
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate
SMILESCCS(=O)(=O)[O-].[C+]1=CCNC=C1
InChIInChI=1S/C5H6N.C2H6O3S/c1-2-4-6-5-3-1;1-2-6(3,4)5/h2-4,6H,5H2;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyZDJOMLKMVZOFHS-UHFFFAOYSA-M
XLogP0.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-dihydro-1H-pyridin-4-ylium;ethanesulfonate?
The IUPAC name of 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate (CID 87973006) is 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate.
What is the SMILES notation for 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate?
The canonical SMILES for 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate is CCS(=O)(=O)[O-].[C+]1=CCNC=C1.
What is the InChIKey of 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate?
The InChIKey is ZDJOMLKMVZOFHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N.C2H6O3S/c1-2-4-6-5-3-1;1-2-6(3,4)5/h2-4,6H,5H2;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate?
2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate has a molecular weight of 189.24 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydro-1H-pyridin-4-ylium;ethanesulfonate is sourced from PubChem (CID 87973006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).