1,3,3-trimethyl-2-[(1E,3E)-5-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3H-indol-1-ium iodide

• ChemBase ID: 103622
• Molecular Formular: C27H31IN2
• Molecular Mass: 510.45291
• Monoisotopic Mass: 510.153197
• SMILES: CN1c2ccccc2C(C)(C)/C/1=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C.[I-]
• Canonical SMILES: CN1c2ccccc2C(/C/1=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C27H31N2.HI/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;/h7-19H,1-6H3;1H/q+1;/p-1
• InChIKey: UANMYOBKUNUUTR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-[(1E,3E)-5-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3H-indol-1-ium iodide; 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indol-1-ium iodide
• IUPAC Traditional name: 1,3,3-trimethyl-2-[(1E,3E)-5-[(2Z)-1,3,3-trimethylindol-2-ylidene]penta-1,3-dien-1-yl]indol-1-ium iodide; 1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-1-yl]indol-1-ium iodide
• Synonyms: 1,1,3,3,3′,3′-Hexamethylindodicarbocyanine iodide; HIDC iodide; 1,1′,3,3,3′,3′-Hexamethylindodicarbocyanine iodide; 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-3H-indolium iodide; HIDC iodide; 1,1,3,3,3',3'-HEXAMETHYL-INDODICARBOCYANINE IODIDE; 1,1,3,3,3′,3′-六甲基吲哚双碳菁碘; 2-[5-(1,3-二氢-1,3,3-三甲基-2H-吲哚-2-亚基)-1,3-戊二烯基]-1,3,3-三甲基-3H-吲哚鎓碘化物; HIDC 碘化物; 1,1',3,3,3',3'-六甲基吲哚双碳菁碘

Database IDs

• CAS Number: 36536-22-8
• EC Number: 253-091-6
• MDL Number: MFCD00011949
• PubChem SID: 162090758; 24895800
• PubChem CID: 6504806

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.557041
• LogD (pH = 7.4): 3.5571592
• Log P: 3.5571609
• Molar Refractivity: 139.5149 cm^3
• Polarizability: 47.593052 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 264 °C (dec.)(lit.)
• Absorption Wavelength: λmax 637 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C27H31IN2

DETAILS

Sigma Aldrich - 257338

Application
Suitable as laser dye