2-{2-[4-(dimethylamino)phenyl]ethenyl}-3,3-dimethyl-1-octadecyl-3H-indol-1-ium perchlorate

• ChemBase ID: 156765
• Molecular Formular: C38H59ClN2O4
• Molecular Mass: 643.33906
• Monoisotopic Mass: 642.41633606
• SMILES: CCCCCCCCCCCCCCCCCC[N+]1=C(C(c2c1cccc2)(C)C)/C=C/c1ccc(cc1)N(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[N+]1=C(/C=C/c2ccc(cc2)N(C)C)C(c2c1cccc2)(C)C
• InChI: InChI=1S/C38H59N2.ClHO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-40-36-25-22-21-24-35(36)38(2,3)37(40)31-28-33-26-29-34(30-27-33)39(4)5;2-1(3,4)5/h21-22,24-31H,6-20,23,32H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: UCQIDWUTRCDJKW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-3,3-dimethyl-1-octadecyl-3H-indol-1-ium perchlorate
• IUPAC Traditional name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-3,3-dimethyl-1-octadecylindol-1-ium perchlorate
• Synonyms: N-Octadecyl-2-(4-dimethylaminostyryl)-3,3-dimethyl-indolenium perchlorate; 3,3-Dimethyl-2-(4-dimethylaminostyryl)-1-octadecylindolium perchlorate

Database IDs

• MDL Number: MFCD01863017
• PubChem SID: 162250902; 24865031
• PubChem CID: 16212586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.717421
• LogD (pH = 7.4): 9.783316
• Log P: 9.784224
• Molar Refractivity: 189.9096 cm^3
• Polarizability: 69.19771 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Fluorescence: λex 311 nm; λem 390 nm in phosphate buffer/SDS pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C38H59ClN2O4