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

• ChemBase ID: 138872
• Molecular Formular: C30H40I2N4
• Molecular Mass: 710.47434
• Monoisotopic Mass: 710.1342433
• SMILES: Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]1c(cc(c2c1cccc2)N)C)N.[I-].[I-]
• Canonical SMILES: Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.[I-].[I-]
• InChI: InChI=1S/C30H38N4.2HI/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
• InChIKey: BTXPITUAZUILEM-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 diiodide
• IUPAC Traditional name: dequadin diiodide
• Synonyms: 1,1′-Decamethylenebis(4-aminoquinaldinium iodide); Dequalinium iodide; 1,1′-癸撑双(4-氨基碘化喹哪啶); 地喹碘铵

Database IDs

• CAS Number: 2019-42-3
• EC Number: 217-964-5
• MDL Number: MFCD00191973
• PubChem SID: 24864852; 162233123
• PubChem CID: 121295

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 (dec.)(lit.)

Safety Information

• RTECS: VA0705000
• 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

• Empirical Formula (Hill Notation): C30H43IN4