sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

• ChemBase ID: 144690
• Molecular Formular: C37H44ClN2NaO6S2
• Molecular Mass: 735.32783
• Monoisotopic Mass: 734.2227011
• SMILES: CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2CCCCS(=O)(=O)[O-])(C)C)/CC1)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: ClC1=C(CC/C/1=C/C=C/1\N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2.[Na+]
• InChI: InChI=1S/C37H45ClN2O6S2.Na/c1-36(2)29-13-5-7-15-31(29)39(23-9-11-25-47(41,42)43)33(36)21-19-27-17-18-28(35(27)38)20-22-34-37(3,4)30-14-6-8-16-32(30)40(34)24-10-12-26-48(44,45)46;/h5-8,13-16,19-22H,9-12,17-18,23-26H2,1-4H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: MIOUAELAUIYKFC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
• IUPAC Traditional name: sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene}cyclopent-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium
• Synonyms: IR-806; 2-[2-[2-chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-ethylidene]-1-cyclopenten-1-yl]-ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium hydroxide, inner salt sodium salt; 2-[2-[2-氯-3-[2-[1,3-二氢-3,3-二甲基-1-(4-磺酸丁基)-2H-吲哚-2-亚基]-亚乙基]-1-环戊烯-1-基]-乙烯基]-3,3-二甲基-1-(4-磺酸丁基)-3H-吲哚鎓氢氧化物内盐 钠盐

Database IDs

• MDL Number: MFCD03427058
• PubChem SID: 24878678; 162238902
• PubChem CID: 71311112

CALCULATED PROPERTIES

• Acid pKa: -1.0247761
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.196842
• LogD (pH = 7.4): 3.1866958
• Log P: 4.3591332
• Molar Refractivity: 207.4607 cm^3
• Polarizability: 75.75762 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 214-218 °C(lit.)
• Absorption Wavelength: λmax 806 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): C37H44ClN2NaO6S2

DETAILS

Sigma Aldrich - 543349

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