({[(dimethylamino)methylidene]amino}methylidene)dimethylazanium chloride

• ChemBase ID: 137719
• Molecular Formular: C6H14ClN3
• Molecular Mass: 163.64846
• Monoisotopic Mass: 163.08762514
• SMILES: CN(C)/C=N/C=[N+](C)C.[Cl-]
• Canonical SMILES: CN(/C=N/C=[N+](C)C)C.[Cl-]
• InChI: InChI=1S/C6H14N3.ClH/c1-8(2)5-7-6-9(3)4;/h5-6H,1-4H3;1H/q+1;/p-1
• InChIKey: DEIBXAPEZDJDRC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(dimethylamino)methylidene]amino}methylidene)dimethylazanium chloride
• IUPAC Traditional name: ({[(dimethylamino)methylidene]amino}methylidene)dimethylazanium chloride
• Synonyms: (Dimethylaminomethyleneaminomethylene)dimethylammonium chloride; [3-(Dimethylamino)-2-azaprop-2-en-1-ylidene]dimethylammonium chloride; Gold’s Reagent; ({[(dimethylamino)methylidene]amino}methylidene)dimethylazanium chloride; (二甲基氨基亚甲基氨基亚甲基)二甲基氯化铵; [3-(二甲氨基)-2-氮杂丙-2-烯-1-亚基]二甲基氯化铵; 金试剂

Database IDs

• CAS Number: 20353-93-9
• MDL Number: MFCD00011793
• PubChem SID: 162231980; 24857382
• PubChem CID: 11008255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.834176
• LogD (pH = 7.4): -4.2141066
• Log P: -4.1955957
• Molar Refractivity: 50.3647 cm^3
• Polarizability: 14.657853 Å^3
• Polar Surface Area: 18.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.)
• Hydrophobicity(logP): 0.206

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: (CH3)2NCH=NCH=N(CH3)2Cl

DETAILS

Sigma Aldrich - 289078

Packaging
25 g in glass bottle