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Inherent Properties, Identifiers and References
ChemSpider ID: 99129
Empirical Formula: C14H19NO5S
Molecular Weight: 313.3694
Nominal Mass: 313 Da
Average Mass: 313.3694 Da
Monoisotopic Mass: 313.098393 Da
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Systematic Name: 6-ethoxy-1,2-dimethyl-quinolin-1-ium; methyl sulfate
SMILES: [O-]S(=O)(=O)OC.O(c1ccc2c(c1)ccc([n+]2C)C)CC
InChI: InChI=1/C13H16NO.CH4O4S/c1-4-15-12-7-8-13-11(9-12)6-5-10(2)14(13)​3;1-5-6(2,3)4/h5-9H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey: JIDLSBRLRJKSPQ-REWHXWOFAC
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

68516-69-8 [RN]

N-Methyl-​2-methyl-​6-ethoxyq​uinoliniu​m, methyl​ sulfate

Quinolini​um, 6-eth​oxy-1,2-d​imethyl-,​ methyl s​ulfate

(Details...) Predicted Properties
LogP: # of Rule of 5 Violations:
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 2 Polar Surface Area: 13.11 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C