N-Ethyl-4-carbomethoxypyridinium iodide

C₉H₁₂INO₂CAS 1199-65-1293.10 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₂INO₂
Molar mass: 293.10 g/mol
Exact mass: 292.9913 Da
logP: -2.22Crippen estimate
Polar surface area: 30.2 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation98.5% of notifiers

Aggregated from 68 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1199-65-1

SMILES

CC[n+]1ccc(C(=O)OC)cc1.[I-]

InChIKey

NGEAJXXGUZQCPN-UHFFFAOYSA-M

InChI

InChI=1S/C9H12NO2.HI/c1-3-10-6-4-8(5-7-10)9(11)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1

Weigh it out

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Names and synonyms

6 names

Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide (1:1)
Pyridinium, 4-carboxy-1-ethyl-, iodide, methyl ester
Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide
4-Carboxy-1-ethylpyridinium iodide, methyl ester
1-Ethyl-4-carbomethoxypyridinium iodide
1-Ethyl-4-(methoxycarbonyl)pyridinium iodide

Work with N-Ethyl-4-carbomethoxypyridinium iodide

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

Dimethyl terephthalate120-61-653 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-549 % similar Methyl benzoate93-58-349 % similar Methyl 4-ethoxybenzoate23676-08-648 % similar Methyl isonicotinate2459-09-846 % similar Methyl p-toluate99-75-246 % similar Methyl 4-(aminomethyl)benzoate18469-52-845 % similar Methyl 4-(bromomethyl)benzoate2417-72-345 % similar

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

Elsewhere

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