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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Alkene Ether Nitro

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 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 6

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

Similar compounds

Ethyl m-nitrocinnamate5396-71-441 % similar 4-Ethoxy-2-nitroaniline616-86-435 % similar 1,4-Diethoxy-2-nitrobenzene119-23-334 % similar Phenazine methosulfate299-11-633 % similar 3-(3-Nitrophenyl)-2-propenoic acid555-68-032 % similar Ethyl m-nitrobenzoate618-98-432 % similar 3-Nitroanisole555-03-332 % similar 2-Methoxyethyl 2-[(3-nitrophenyl)methylene]-3-oxobutanoate39562-22-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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