1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate

C12H14N2O8S2 — CID 139061762

IUPAC1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].c1cc[n+](CC[n+]2ccccc2)cc1
InChIInChI=1S/C12H14N2.H2O8S2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-9(2,3)7-8-10(4,5)6/h1-10H,11-12H2;(H,1,2,3)(H,4,5,6)/q+2;/p-2
InChIKeySNJVBWTXWDAUHT-UHFFFAOYSA-L
MW378.38 g/mol
LogP-1.18
Rot. Bonds6

About 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate

1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate (PubChem CID 139061762) has the molecular formula C12H14N2O8S2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate.

Molecular Properties

Compound Name1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate
PubChem CID139061762
Molecular FormulaC12H14N2O8S2
Molecular Weight378.38 g/mol
Exact Mass378.02
IUPAC Name1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].c1cc[n+](CC[n+]2ccccc2)cc1
InChIInChI=1S/C12H14N2.H2O8S2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-9(2,3)7-8-10(4,5)6/h1-10H,11-12H2;(H,1,2,3)(H,4,5,6)/q+2;/p-2
InChIKeySNJVBWTXWDAUHT-UHFFFAOYSA-L
XLogP-1.18
TPSA140.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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

1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one
CID 11818577
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
dipotassium;sulfonatooxy sulfate
CID 516926
strontium sulfonatooxy sulfate
CID 21114005
dicalcium sulfonatooxy sulfate
CID 159780487
lithium;potassium;sulfonatooxy sulfate
CID 175555490
bis(rubidium(1+));sulfonatooxy sulfate
CID 18406061
2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride
CID 12508467
10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite
CID 21146196

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate?
The IUPAC name of 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate (CID 139061762) is 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate.
What is the SMILES notation for 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate?
The canonical SMILES for 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate is O=S(=O)([O-])OOS(=O)(=O)[O-].c1cc[n+](CC[n+]2ccccc2)cc1.
What is the InChIKey of 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate?
The InChIKey is SNJVBWTXWDAUHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14N2.H2O8S2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-9(2,3)7-8-10(4,5)6/h1-10H,11-12H2;(H,1,2,3)(H,4,5,6)/q+2;/p-2.
What are the key properties of 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate?
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate has a molecular weight of 378.38 g/mol, XLogP of -1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate is sourced from PubChem (CID 139061762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).