bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate

C14H14N4O4S — CID 139655453

IUPACbis(1-methylpyridin-1-ium-2-carbonitrile);sulfate
SMILESC[n+]1ccccc1C#N.C[n+]1ccccc1C#N.O=S(=O)([O-])[O-]
InChIInChI=1S/2C7H7N2.H2O4S/c2*1-9-5-3-2-4-7(9)6-8;1-5(2,3)4/h2*2-5H,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyWRXDLVCBKIIPRR-UHFFFAOYSA-L
MW334.36 g/mol
LogP-0.57
Rot. Bonds

About bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate

bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate (PubChem CID 139655453) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate.

Molecular Properties

Compound Namebis(1-methylpyridin-1-ium-2-carbonitrile);sulfate
PubChem CID139655453
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Namebis(1-methylpyridin-1-ium-2-carbonitrile);sulfate
SMILESC[n+]1ccccc1C#N.C[n+]1ccccc1C#N.O=S(=O)([O-])[O-]
InChIInChI=1S/2C7H7N2.H2O4S/c2*1-9-5-3-2-4-7(9)6-8;1-5(2,3)4/h2*2-5H,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyWRXDLVCBKIIPRR-UHFFFAOYSA-L
XLogP-0.57
TPSA135.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
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

Pyridine-2-carbonitrile
CID 7522
Pyridinium, 2-((hydroxyimino)methyl)-1-methyl-, methyl sulfate (1:1)
CID 135539491
1,2-Di(2-pyridyl)ethylene
CID 5374802
Pralidoxime Mesylate
CID 135476791
Pyridine-2-carbaldehyde (2-pyridylmethylene)hydrazone
CID 6861553
5-((6-Methylpyridin-2-yl)ethynyl)nicotinonitrile
CID 46861851
2,2'-Ethylenedipyridine
CID 222708
2-Ethenyl-1-methylpyridinium
CID 83625
(Z)-2,3-dipyridin-2-ylprop-2-enenitrile
CID 5716729
2-Hydroxyiminomethyl-N-methylpyridinium methanesulphonate
CID 65349
2-Cyano-1-methylpyridinium iodide
CID 2795283
Pyridine, 2,2'-methylenebis-
CID 422964

Frequently Asked Questions

What is the IUPAC name of bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate?
The IUPAC name of bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate (CID 139655453) is bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate.
What is the SMILES notation for bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate?
The canonical SMILES for bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate is C[n+]1ccccc1C#N.C[n+]1ccccc1C#N.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate?
The InChIKey is WRXDLVCBKIIPRR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7N2.H2O4S/c2*1-9-5-3-2-4-7(9)6-8;1-5(2,3)4/h2*2-5H,1H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate?
bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate has a molecular weight of 334.36 g/mol, XLogP of -0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylpyridin-1-ium-2-carbonitrile);sulfate is sourced from PubChem (CID 139655453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).