[(2-chlorophenyl)methyl](2-{[(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)carbamoyl]formamido}ethyl)diethylazanium dichloride

• ChemBase ID: 105298
• Molecular Formular: C28H42Cl4N4O2
• Molecular Mass: 608.47068
• Monoisotopic Mass: 606.20618732
• SMILES: [Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1c(Cl)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC.[Cl-].[Cl-]
• InChI: InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H
• InChIKey: DXUUXWKFVDVHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](2-{[(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)carbamoyl]formamido}ethyl)diethylazanium dichloride
• IUPAC Traditional name: ambenonium dichloride; mytelase dichloride
• Synonyms: N,N′-[(1,2-Dioxo-1,2-ethanediyl)bis(imino-2,1-ethanediyl)] bis[2-chloro-N,N-diethylbenzene-methanaminium]; Ambenonium dichloride; AMBENONIUM DICHLORIDE

Database IDs

• CAS Number: 115-79-7; 52022-31-8
• EC Number: 204-107-5
• MDL Number: MFCD00153762
• PubChem SID: 162092008
• PubChem CID: 8288

CALCULATED PROPERTIES

• Acid pKa: 10.783874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6330795
• LogD (pH = 7.4): -3.6085548
• Log P: -3.6334014
• Molar Refractivity: 173.571 cm^3
• Polarizability: 58.460724 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white
• Melting Point: 196-199°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BR9808000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

DETAILS

MP Biomedicals - 02159687

A reversible, noncovalent inhibitor of acetyl cholinesterase.