4-amino-1-[14-(4-amino-2-methylquinolin-1-ium-1-yl)tetradecyl]-2-methylquinolin-1-ium diiodide

• ChemBase ID: 153643
• Molecular Formular: C34H48I2N4
• Molecular Mass: 766.58066
• Monoisotopic Mass: 766.19684356
• SMILES: Cc1cc(c2ccccc2[n+]1CCCCCCCCCCCCCC[n+]1c(cc(c2c1cccc2)N)C)N.[I-].[I-]
• Canonical SMILES: Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.[I-].[I-]
• InChI: InChI=1S/C34H46N4.2HI/c1-27-25-31(35)29-19-13-15-21-33(29)37(27)23-17-11-9-7-5-3-4-6-8-10-12-18-24-38-28(2)26-32(36)30-20-14-16-22-34(30)38;;/h13-16,19-22,25-26,35-36H,3-12,17-18,23-24H2,1-2H3;2*1H
• InChIKey: RBXJPYMCKQMUHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[14-(4-amino-2-methylquinolin-1-ium-1-yl)tetradecyl]-2-methylquinolin-1-ium diiodide
• IUPAC Traditional name: 4-amino-1-[14-(4-amino-2-methylquinolin-1-ium-1-yl)tetradecyl]-2-methylquinolin-1-ium diiodide
• Synonyms: 1,1′-(1,14-Tetradecanediyl)bis[4-amino-2-methylquinollinium] diiodide; 1,1′-(1,14-tetradecanediyl) bis diiodide; C14 Linker; DECA-14; Dequalinium analog; Dequalinium-14; Quinolinium; Dequalinium analog, C-14 Linker

Database IDs

• MDL Number: MFCD01686764
• PubChem SID: 24278362; 162247782
• PubChem CID: 9853645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8131607
• LogD (pH = 7.4): -1.8131601
• Log P: -1.8131601
• Molar Refractivity: 165.4022 cm^3
• Polarizability: 65.279465 Å^3
• Polar Surface Area: 59.8 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Apperance: solid (light brown)

Safety Information

• 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
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... PRKCA(5578)

Product Information

• Empirical Formula (Hill Notation): C34H48N4I2

DETAILS

Sigma Aldrich - D2064

Biochem/physiol Actions
Protein kinase Cα (PKCα) inhibitor; antitumor agent.