1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate

C12H14N2O4S — CID 173447988

IUPAC1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate
SMILESCc1cc(-c2ccncc2)cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C12H13N2.H2O4S/c1-10-9-12(5-8-14(10)2)11-3-6-13-7-4-11;1-5(2,3)4/h3-9H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyHYLOIVFBHHKHRQ-UHFFFAOYSA-M
MW282.32 g/mol
LogP0.89
Rot. Bonds1

About 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate

1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate (PubChem CID 173447988) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate
PubChem CID173447988
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate
SMILESCc1cc(-c2ccncc2)cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C12H13N2.H2O4S/c1-10-9-12(5-8-14(10)2)11-3-6-13-7-4-11;1-5(2,3)4/h3-9H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyHYLOIVFBHHKHRQ-UHFFFAOYSA-M
XLogP0.89
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate?
The IUPAC name of 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate (CID 173447988) is 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate.
What is the SMILES notation for 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate?
The canonical SMILES for 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate is Cc1cc(-c2ccncc2)cc[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate?
The InChIKey is HYLOIVFBHHKHRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N2.H2O4S/c1-10-9-12(5-8-14(10)2)11-3-6-13-7-4-11;1-5(2,3)4/h3-9H,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate?
1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate has a molecular weight of 282.32 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate is sourced from PubChem (CID 173447988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).