sodium 2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-7-[ethyl(3-sulfonatopropyl)amino]-1λ4-chromen-1-ylium

• ChemBase ID: 154978
• Molecular Formular: C41H50N3NaO11S2
• Molecular Mass: 847.96897
• Monoisotopic Mass: 847.27844572
• SMILES: CCN(CCCS(=O)(=O)[O-])c1ccc2c(cc([o+]c2c1)C(C)(C)C)/C=C/C=C/1\C(c2cc(ccc2N1CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c(cc2/C=C/C=C\1/N(CCCCCC(=O)ON2C(=O)CCC2=O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])C(C)(C)C)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C41H51N3O11S2.Na/c1-7-42(22-12-24-56(48,49)50)29-16-18-31-28(25-36(40(2,3)4)54-34(31)26-29)13-11-14-35-41(5,6)32-27-30(57(51,52)53)17-19-33(32)43(35)23-10-8-9-15-39(47)55-44-37(45)20-21-38(44)46;/h11,13-14,16-19,25-27H,7-10,12,15,20-24H2,1-6H3,(H-,48,49,50,51,52,53);/q;+1/p-1
• InChIKey: DBRXMJOEIMJUOT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-7-[ethyl(3-sulfonatopropyl)amino]-1λ^4-chromen-1-ylium
• IUPAC Traditional name: sodium 2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonatoindol-2-ylidene)prop-1-en-1-yl]-7-[ethyl(3-sulfonatopropyl)amino]-1λ^4-chromen-1-ylium
• Synonyms: Fluorescent red 633 reactive

Database IDs

• MDL Number: MFCD07370098
• PubChem SID: 162249116
• PubChem CID: 71312040

CALCULATED PROPERTIES

• Acid pKa: -3.3930035
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.5344311
• LogD (pH = 7.4): 1.5344003
• Log P: 1.9734684
• Molar Refractivity: 227.5988 cm^3
• Polarizability: 85.25052 Å^3
• Polar Surface Area: 197.7 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• Fluorescence: λex 633 nm; λem 644 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: ≥75% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C41H50N3NaO11S2

DETAILS

Sigma Aldrich - 12366

Application
Fluorescent red 633 reactive is an aminoreactive fluorescent label designed for excitation by red lasers (He/Ne; 633 nm) and diode lasers (635 - 650 nm). It can be used for covalent coupling to proteins and other biomolecules containing primary amino groups like amino modified DNA-oligomers and amino modified biotin. Fluorescent red 633 reactive exhibits a strong solid state emission. With an negative over all charge Fluorescent red 633 offers improved water solubility.