2-(2-{2-chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium chloride

• ChemBase ID: 144691
• Molecular Formular: C32H36Cl2N2
• Molecular Mass: 519.54764
• Monoisotopic Mass: 518.22555452
• SMILES: CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2C)(C)C)/CCC1)Cl)C)C.[Cl-]
• Canonical SMILES: ClC1=C(CCC/C/1=C/C=C/1\N(C)c2c(C1(C)C)cccc2)/C=C/C1=[N+](C)c2c(C1(C)C)cccc2.[Cl-]
• InChI: InChI=1S/C32H36ClN2.ClH/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;/h7-10,14-21H,11-13H2,1-6H3;1H/q+1;/p-1
• InChIKey: BPSIJFMUSNMMAL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium chloride
• IUPAC Traditional name: 2-(2-{2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,3,3-trimethylindol-1-ium chloride
• Synonyms: 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,3,3-trimethyl-3H-indolium chloride; IR-775 chloride; 2-[2-[2-氯-3-[2-(1,3-二氢-1,3,3-三甲基-2H-吲哚-2-亚基)-亚乙基]-1-环己烯-1-基]-乙烯基]-1,3,3-三甲基-3H-吲哚鎓氯化物; IR-775 氯化物

Database IDs

• CAS Number: 199444-11-6
• MDL Number: MFCD03427067
• PubChem SID: 24878794; 162238903
• PubChem CID: 71311114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.788591
• LogD (pH = 7.4): 4.7887034
• Log P: 4.788705
• Molar Refractivity: 165.9125 cm^3
• Polarizability: 57.605984 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208-215 °C(lit.)
• Absorption Wavelength: λmax 775 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~90%
• Empirical Formula (Hill Notation): C32H36Cl2N2

DETAILS

Sigma Aldrich - 544914

Features and Benefits
Solvent soluble, laser and near-IR dye
Packaging
250 mg in glass bottle