1,3,3-trimethyl-2-[7-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indol-1-ium iodide

• ChemBase ID: 103623
• Molecular Formular: C29H33IN2
• Molecular Mass: 536.49019
• Monoisotopic Mass: 536.16884707
• SMILES: [I-].CN1c2ccccc2C(C)(C)/C/1=C/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C
• Canonical SMILES: CN1c2ccccc2C(/C/1=C/C=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C29H33N2.HI/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;/h7-21H,1-6H3;1H/q+1;/p-1
• InChIKey: JKXWXYURKUEZHV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-[7-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indol-1-ium iodide
• IUPAC Traditional name: 1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-1-yl]indol-1-ium iodide
• Synonyms: 1,1′,3,3,3′,3′-Hexamethylindotricarbocyanine iodide; HITC iodide; 2-[7-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-1,3,3-trimethyl-3H-indolium iodide; 1,1,3,3,3',3'-HEXAMETHYL-INDOTRICARBOCYANINE IODIDE; 2-[7-(1,3-二氢-1,3,3-三甲基-2H-吲哚-2-亚基)-1,3,5-庚三烯基]-1,3,3-三甲基-3H-吲哚碘化物; HITC 碘化物; 碘化-1,1′,3,3,3′,3′-六甲基吲哚三羰花青

Database IDs

• CAS Number: 19764-96-6
• EC Number: 243-282-2
• MDL Number: MFCD00011950
• PubChem SID: 24855176; 162090409
• PubChem CID: 6538038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0842566
• LogD (pH = 7.4): 4.084375
• Log P: 4.0843763
• Molar Refractivity: 149.8335 cm^3
• Polarizability: 51.056774 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 198 °C (dec.)(lit.)
• Absorption Wavelength: λmax 740 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: -
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36

Product Information

• Purity: 97%
• Impurities: 2% ethyl alcohol
• Empirical Formula (Hill Notation): C29H33IN2

DETAILS

Sigma Aldrich - 252034

Application
Suitable as laser dye
Packaging
100 mg in glass bottle