1,2,3,3-tetramethyl-3H-indol-1-ium iodide

• ChemBase ID: 122526
• Molecular Formular: C12H16IN
• Molecular Mass: 301.16661
• Monoisotopic Mass: 301.03274752
• SMILES: [N+]1(=C(C(c2c1cccc2)(C)C)C)C.[I-]
• Canonical SMILES: C[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
• InChI: InChI=1S/C12H16N.HI/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;/h5-8H,1-4H3;1H/q+1;/p-1
• InChIKey: HCYIOKVZAATOEW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,3-tetramethyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 1,2,3,3-tetramethylindol-1-ium iodide
• Synonyms: 1,2,3,3-Tetramethyl-3H-indolium iodide; 1,2,3,3-tetramethyl-3H-indol-1-ium iodide

Database IDs

• CAS Number: 5418-63-3
• EC Number: 226-526-2
• MDL Number: MFCD00013333
• PubChem SID: 162216879; 24859762
• PubChem CID: 79454

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.23111232
• LogD (pH = 7.4): -0.23111232
• Log P: -0.23111232
• Molar Refractivity: 66.7772 cm^3
• Polarizability: 21.664438 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 °C (dec.)(lit.)

Safety Information

• RTECS: NM2251250
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Salt Data: I-
• Empirical Formula (Hill Notation): C12H16IN

DETAILS

Sigma Aldrich - 328979

Packaging
5, 25 g in glass bottle