1-(4-(Chlorocarbonyl)benzyl)-4-methylpiperazinediium dichloride

C₁₃H₁₉Cl₃N₂OCAS 106261-64-7325.66 g/mol

Open in Covalent MOL file

Acyl halide Tertiary amine

Properties

Molecular formula: C₁₃H₁₉Cl₃N₂O
Molar mass: 325.66 g/mol
Exact mass: 324.0563 Da
logP: 2.66Crippen estimate
Polar surface area: 23.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

106261-64-7

SMILES

CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.Cl.Cl

InChIKey

DDKLQZDSVJKYLJ-UHFFFAOYSA-N

InChI

InChI=1S/C13H17ClN2O.2ClH/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;;/h2-5H,6-10H2,1H3;2*1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzoyl chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, hydrochloride (1:2)
Benzoyl chloride, 4-[(4-methyl-1-piperazinyl)methyl]-, dihydrochloride
4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride
4-[(4-Methylpiperazin-1-yl)methyl]benzoyl chloride dihydrochloride

Work with 1-(4-(Chlorocarbonyl)benzyl)-4-methylpiperazinediium dichloride

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

4-((4-Methyl-1-piperazinyl)methyl)benzoic acid dihydrochloride106261-49-867 % similar 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-760 % similar 1-Methyl-4-(phenylmethyl)piperazine hydrochloride (1:1)374898-00-756 % similar 4-(Dimethylamino)benzoyl chloride4755-50-449 % similar 4-Ethylbenzoyl chloride16331-45-648 % similar 4-Propylbenzoyl chloride52710-27-746 % similar 4-(Chloromethyl)benzoyl chloride876-08-445 % similar 4-Butylbenzoyl chloride28788-62-744 % similar

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

Elsewhere

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