4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium hydrate dichloride

• ChemBase ID: 133382
• Molecular Formular: C30H42Cl2N4O
• Molecular Mass: 545.58668
• Monoisotopic Mass: 544.27356734
• SMILES: Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]1c(cc(c2c1cccc2)N)C)N.O.[Cl-].[Cl-]
• Canonical SMILES: Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.O.[Cl-].[Cl-]
• InChI: InChI=1S/C30H38N4.2ClH.H2O/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H;1H2
• InChIKey: CZCJAGQJOXJBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium hydrate dichloride
• IUPAC Traditional name: dequadin hydrate dichloride
• Synonyms: Dequalinium chloride hydrate; 1,1′-Decamethylenebis(4-aminoquinaldinium) dichloride hydrate; 1,1′-Decamethylenebis(4-aminoquinaldinium) dichloride 水合物; Dequalinium chloride 水合物

Database IDs

• CAS Number: 522-51-0(anhydrous)
• EC Number: 208-330-9
• MDL Number: MFCD10567439
• PubChem SID: 24278367; 162227659
• PubChem CID: 6420004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5914354
• LogD (pH = 7.4): -3.5914347
• Log P: -3.5914347
• Molar Refractivity: 146.9982 cm^3
• Polarizability: 57.891495 Å^3
• Polar Surface Area: 59.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.)

Safety Information

• RTECS: VA0700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥90% (AT); ≥95% (titration)
• Empirical Formula (Hill Notation): C30H40Cl2N4 · xH2O

DETAILS

Sigma Aldrich - D3768

Biochem/physiol Actions
Selective blocker of apamin-sensitive K+ channels
包装
5 g in poly bottle