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4-tert-Butyl-1-(3-sulfopropyl)pyridinium Hydroxide Inner Salt Hydrate - ≥98.0%(HPLC), high purity , CAS No.570412-84-9
Basic Description
Synonyms
570412-84-9 | NDSB-256-4T | 3-(4-tert-butylpyridin-1-ium-1-yl)propane-1-sulfonate | 3-(4-(tert-Butyl)pyridin-1-ium-1-yl)propane-1-sulfonate | SN2564T | SB256-4T | 3-(4-tert-Butyl-1-pyridinio)-1-propanesulfonate | 4-tert-Butyl-1-(3-sulfopropyl)pyridinium Hydroxide Inner
Specifications & Purity
≥98%(HPLC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridinium derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinium derivatives
Alternative Parents
Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridinium - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Azacycle - Organic zwitterion - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504768535
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768535
IUPAC Name
3-(4-tert-butylpyridin-1-ium-1-yl)propane-1-sulfonate
INCHI
InChI=1S/C12H19NO3S/c1-12(2,3)11-5-8-13(9-6-11)7-4-10-17(14,15)16/h5-6,8-9H,4,7,10H2,1-3H3
InChIKey
QMGYGZCGWOKPGR-UHFFFAOYSA-N
Smiles
CC(C)(C)C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]
Isomeric SMILES
CC(C)(C)C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]
WGK Germany
3
PubChem CID
16760575
Molecular Weight
257.35(as Anhydrous)
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
257.350 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
257.109 Da
Monoisotopic Mass
257.109 Da
Topological Polar Surface Area
69.500 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
305.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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J1723113