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

• ChemBase ID: 158588
• Molecular Formular: C14H20IN
• Molecular Mass: 329.21977
• Monoisotopic Mass: 329.06404765
• SMILES: CCC[N+]1=C(C(c2c1cccc2)(C)C)C.[I-]
• Canonical SMILES: CCC[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
• InChI: InChI=1S/C14H20N.HI/c1-5-10-15-11(2)14(3,4)12-8-6-7-9-13(12)15;/h6-9H,5,10H2,1-4H3;1H/q+1;/p-1
• InChIKey: MLAILDKCWXHXQA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-1-propyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 2,3,3-trimethyl-1-propylindol-1-ium iodide
• Synonyms: 2,3,3-Trimethyl-1-propyl-3H-indolium iodide; 2,3,3-三甲基-1-丙基-3H-吲哚鎓碘化物

Database IDs

• CAS Number: 20205-29-2
• MDL Number: MFCD03427124
• PubChem SID: 24879259; 162252724
• PubChem CID: 16217113

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.64821804
• LogD (pH = 7.4): 0.64821804
• Log P: 0.64821804
• Molar Refractivity: 76.0498 cm^3
• Polarizability: 25.358208 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H20IN