1,1,2-trimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

• ChemBase ID: 142336
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: CC1=[N+](c2ccc3ccccc3c2C1(C)C)CCCCS(=O)(=O)[O-]
• Canonical SMILES: CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2
• InChI: InChI=1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: GJCURKVOCXJAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2-trimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
• IUPAC Traditional name: 1,1,2-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium
• Synonyms: 1,1,2-Trimethyl-3-(4-sulfobutyl)-1H-benz[e]indolium hydroxide, inner salt; 1-(4-Sulfobutyl)-2,3,3-trimethyl-4,5-benzindolium, inner salt; 1,1,2-Trimethyl-3-(4-sulfobutyl)benz[e]indolium, inner salt; 1,1,2-三甲基-3-(4-磺酸丁基)-1H-苯并[e]吲哚鎓氢氧化物， 内盐; 1-(4-硫代丁基)-2,3,3-三甲基-4,5-苯并吲哚， 内盐; 1,1,2-三甲基-3-(4-硫代丁基)苯并[e]吲哚鎓 内盐

Database IDs

• CAS Number: 63149-24-6
• EC Number: 263-961-7
• MDL Number: MFCD02690163
• PubChem SID: 162236566; 24883475
• PubChem CID: 113092

CALCULATED PROPERTIES

• Acid pKa: -0.7051141
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3795786
• LogD (pH = 7.4): 2.3795788
• Log P: 0.35597757
• Molar Refractivity: 106.302 cm^3
• Polarizability: 39.154972 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-258 °C

Safety Information

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

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C19H23NO3S

DETAILS

Sigma Aldrich - 646679

Packaging
1, 5 g in glass bottle