2-butyl-9-chloro-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide

• ChemBase ID: 297171
• Molecular Formular: C25H26BClF4N2
• Molecular Mass: 476.7449528
• Monoisotopic Mass: 476.1813698
• SMILES: F[B-](F)(F)F.C(CCC)[N+]1=C(c2c3c(c(ccc13)Cl)ccc2)/C=C/c1ccc(cc1)N(C)C
• Canonical SMILES: F[B-](F)(F)F.CCCC[N+]1=C(/C=C/c2ccc(cc2)N(C)C)c2c3c1ccc(c3ccc2)Cl
• InChI: InChI=1S/C25H26ClN2.BF4/c1-4-5-17-28-23(15-11-18-9-12-19(13-10-18)27(2)3)21-8-6-7-20-22(26)14-16-24(28)25(20)21;2-1(3,4)5/h6-16H,4-5,17H2,1-3H3;/q+1;-1
• InChIKey: BMPFUGFKUSBDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-9-chloro-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-butyl-9-chloro-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium tetrafluoroborate
• Synonyms: 1-n-Butyl-6-chloro-2-((E)-2-[4-(dimethylamino)phenyl]ethenyl)benzo[cd]indolium tetrafluoroborate

Database IDs

• MDL Number: MFCD06409795
• PubChem SID: 180682702
• PubChem CID: 46783873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5793803
• LogD (pH = 7.4): 3.6441653
• Log P: 3.6450572
• Molar Refractivity: 133.2192 cm^3
• Polarizability: 47.18928 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >235°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%