4-{6-[4-(diethylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylazaniumyl)propyl]pyridin-1-ium dibromide

• ChemBase ID: 158609
• Molecular Formular: C30H45Br2N3
• Molecular Mass: 607.5064
• Monoisotopic Mass: 605.19802246
• SMILES: CCN(CC)c1ccc(cc1)/C=C/C=C/C=C/c1cc[n+](cc1)CCC[N+](CC)(CC)CC.[Br-].[Br-]
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C=C/C=C/c1cc[n+](cc1)CCC[N+](CC)(CC)CC)CC.[Br-].[Br-]
• InChI: InChI=1S/C30H45N3.2BrH/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5;;/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: AFVSZGYRRUMOFH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[4-(diethylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylazaniumyl)propyl]pyridin-1-ium dibromide
• IUPAC Traditional name: 4-{6-[4-(diethylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridin-1-ium dibromide
• Synonyms: N-(3-Triethylammoniopropyl)-4-(6-(4-(diethylamino)phenyl) hexatrienyl)pyridinium dibromide; Pyridinium, 4-[6-[4-(diethylamino)phenyl]- 1,3,5-hexatrienyl]-1-[3-(triethylammonio) propyl]-, dibromide; SynaptoRed™ C2

Database IDs

• CAS Number: 162112-35-8
• MDL Number: MFCD00467819
• PubChem SID: 162252745
• PubChem CID: 6508728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.3731315
• LogD (pH = 7.4): -1.9930006
• Log P: -1.9851713
• Molar Refractivity: 163.1182 cm^3
• Polarizability: 56.346252 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL
• Apperance: deep purple solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C30H45Br2N3

DETAILS

Sigma Aldrich - S6689

Biochem/physiol Actions
Fluorescent dye suitable for monitoring synaptic activity at neuromuscular junctions.
Legal Information
SynaptoRed is a trademark of Biotium, Inc.