Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1)

C21H22N2O7SCAS 25910-85-4446.47 g/mol

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AlkeneEtherNitro

Properties

Molecular formula
C21H22N2O7S
Molar mass
446.47 g/mol
Exact mass
446.1148 Da
Melting point
259–260 °C
logP
3.23Crippen estimate
Polar surface area
122.7 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
25910-85-4
SMILES
CCOc1ccc2c(ccc(C=Cc3cccc([N+](=O)[O-])c3)[n+]2C)c1.COS(=O)(=O)[O-]
InChIKey
ZXQHSPWBYMLHLB-UHFFFAOYSA-M
InChI
InChI=1S/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

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Names and synonyms

3 names
  • Quinolinium, 6-ethoxy-1-methyl-2-(m-nitrostyryl)-, methyl sulfate
  • Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate
  • AF 901

Work with Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Basic blue 4112270-13-2Salt Proserine51-60-5Salt Basic yellow 2854060-92-3Salt Diphemanil methyl sulfate62-97-5Salt Phenazine methosulfate299-11-6Salt 1,1′-Dimethyl-4,4′-bipyridinium methyl sulfate (1:2)2074-50-2Salt Behentrimonium methosulfate81646-13-1Salt 1-Methoxyphenazine methosulfate65162-13-2Salt Amezinium metilsulfate30578-37-1Salt Potassium monomethylsulfate562-54-9Salt Sodium methyl sulfate512-42-5Salt Tiemonium methosulfate6504-57-0Salt

Similar compounds

Ethyl m-nitrocinnamate5396-71-441 % similar P-Nitrophenetole100-29-836 % similar 4-Ethoxy-2-nitroaniline616-86-435 % similar 1,4-Diethoxy-2-nitrobenzene119-23-334 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-032 % similar 3-Nitrobenzaldehyde99-61-632 % similar Ethyl m-nitrobenzoate618-98-432 % similar 3-Nitroanisole555-03-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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