1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide

• ChemBase ID: 168065
• Molecular Formular: C13H18IN
• Molecular Mass: 315.19319
• Monoisotopic Mass: 315.04839758
• SMILES: c1ccc2c(c1)C(C(=[N+]2CC)C)(C)C.[I-]
• Canonical SMILES: CC[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
• InChI: InChI=1S/C13H18N.HI/c1-5-14-10(2)13(3,4)11-8-6-7-9-12(11)14;/h6-9H,5H2,1-4H3;1H/q+1;/p-1
• InChIKey: WHXDRZOCHPMFIX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2,3,3-trimethylindol-1-ium iodide
• Synonyms: 1-Ethyl-2,3,3-trimethyl-3H-indolium Iodide; 1-Ethyl-2,3,3-trimethylindoleninium Iodine; 1-Ethyl-2,3,3-trimethylindolenium Iodide

Database IDs

• CAS Number: 14134-81-7
• PubChem SID: 162262197
• PubChem CID: 9995814

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.12569565
• LogD (pH = 7.4): 0.12569565
• Log P: 0.12569565
• Molar Refractivity: 71.5258 cm^3
• Polarizability: 23.511236 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - E679900

Astrophloxine intermediate.