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51583-69-8

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Basic Information
CAS No.: 51583-69-8
Name: 2-Methyl-1-(3-sulphonatopropyl)quinolinium
Article Data: 3
Molecular Structure:
Molecular Structure of 51583-69-8 (2-Methyl-1-(3-sulphonatopropyl)quinolinium)
Formula: C13H15 N O3 S
Molecular Weight: 265.333
Synonyms: Quinolinium,2-methyl-1-(3-sulfopropyl)-, hydroxide, inner salt;1-(3-Sulfopropyl)-2-methylquinolinium, inner salt; Quinaldinepropanesultone
EINECS: 257-298-2
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
PSA: 69.46000
LogP: 2.45180
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Chemistry

Molecular Structure of 3-(2-Methylquinolin-1-ium-1-yl)propane-1-sulfonate (CAS NO.51583-69-8):

IUPAC Name: 3-(2-Methylquinolin-1-ium-1-yl)propane-1-sulfonate
Canonical SMILES: CC1=[N+](C2=CC=CC=C2C=C1)CCCS(=O)(=O)[O-]
InChI: InChI=1S/C13H15NO3S/c1-11-7-8-12-5-2-3-6-13(12)14(11)9-4-10-18(15,16)17/h2-3,5-8H,4,9-10H2,1H3
InChIKey: XOQBXKBUTMRNQS-UHFFFAOYSA-N
Molecular Weight: 265.3281 g/mol
Molecular Formula: C13H15NO3S
XLogP3-AA: 1.8
H-Bond Donor: 0
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 265.077264
MonoIsotopic Mass: 265.077264
Topological Polar Surface Area: 61.1
Heavy Atom Count: 18
Complexity: 350
EINECS: 257-298-2

Specification

 3-(2-Methylquinolin-1-ium-1-yl)propane-1-sulfonate (CAS NO.51583-69-8), its Synonyms are 2-Methyl-1-(3-sulfopropyl)quinolinium hydroxide, inner salt ; 2-Methyl-1-(3-sulfopropyl)quinolinium, hydroxide, inner salt ; 2-Methyl-1-(3-sulphonatopropyl)quinolinium ; Quinolinium, 2-methyl-1-(3-sulfopropyl)-, inner salt ; 3-(2-Methyl-1-quinoliniumyl)-1-propanesulfonate .