sodium 2-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-1-ethyl-3-methyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 155015
• Molecular Formular: C34H38N3NaO10S2
• Molecular Mass: 735.79939
• Monoisotopic Mass: 735.18963071
• SMILES: CCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)[O-])CC)(C)CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])(C)CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C34H39N3O10S2.Na/c1-6-35-26-15-13-22(48(41,42)43)20-24(26)33(3,4)28(35)10-8-11-29-34(5,19-9-12-32(40)47-37-30(38)17-18-31(37)39)25-21-23(49(44,45)46)14-16-27(25)36(29)7-2;/h8,10-11,13-16,20-21H,6-7,9,12,17-19H2,1-5H3,(H-,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: YWRMMFFGMBSASP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-1-ethyl-3-methyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: sodium 2-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-1-ethyl-3-methyl-5-sulfonatoindol-2-ylidene)prop-1-en-1-yl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Fluorescent orange 547 reactive

Database IDs

• MDL Number: MFCD07370113
• PubChem SID: 24886443; 162249153
• PubChem CID: 16218454

CALCULATED PROPERTIES

• Acid pKa: -3.3819058
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.1359587
• LogD (pH = 7.4): 1.1356307
• Log P: 2.4412742
• Molar Refractivity: 193.7173 cm^3
• Polarizability: 71.017624 Å^3
• Polar Surface Area: 184.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 547 nm; λem 566 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C34H38N3NaO10S2