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

• ChemBase ID: 158528
• Molecular Formular: C31H34Cl2N2O4
• Molecular Mass: 569.51866
• Monoisotopic Mass: 568.18956294
• SMILES: CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2C)(C)C)/CC1)Cl)C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.ClC1=C(CC/C/1=C/C=C/1\N(C)c2c(C1(C)C)cccc2)/C=C/C1=[N+](C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C31H34ClN2.ClHO4/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;2-1(3,4)5/h7-14,17-20H,15-16H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: XXCUTOBZBHPLLG-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]cyclopent-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium perchlorate
• IUPAC Traditional name: 2-(2-{2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopent-1-en-1-yl}ethenyl)-1,3,3-trimethylindol-1-ium perchlorate
• Synonyms: 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl-ethenyl]-1,3,3-trimethyl-3H-indolium perchlorate; IR-797 perchlorate; 高氯酸 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-环戊烯-1-基-乙烯基]-1,3,3-三甲基-3H-吲哚鎓; IR-797 高氯酸盐

Database IDs

• MDL Number: MFCD03427059
• PubChem SID: 24878679; 162252664
• PubChem CID: 71312657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3440223
• LogD (pH = 7.4): 4.344135
• Log P: 4.344136
• Molar Refractivity: 161.3115 cm^3
• Polarizability: 55.759605 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 231-233 °C(lit.)
• Absorption Wavelength: λmax 796 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, 97%
• Empirical Formula (Hill Notation): C31H34Cl2N2O4

DETAILS

Sigma Aldrich - 543357

Features and Benefits
Solvent soluble, laser and near-IR dye