sodium 2-tert-butyl-7-(diethylamino)-4-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ4-chromen-1-ylium

• ChemBase ID: 153774
• Molecular Formular: C40H48N3NaO11S2
• Molecular Mass: 833.94239
• Monoisotopic Mass: 833.26279565
• SMILES: CCN(CC)c1ccc2c(cc([o+]c2c1)C(C)(C)C)/C=C/C=C\1/C(c2cc(ccc2N1CCCS(=O)(=O)[O-])S(=O)(=O)[O-])(C)CCCC(=O)ON1C(=O)CCC1=O.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c(cc2/C=C/C=C/1\N(CCCS(=O)(=O)[O-])c2c(C1(C)CCCC(=O)ON1C(=O)CCC1=O)cc(cc2)S(=O)(=O)[O-])C(C)(C)C)CC.[Na+]
• InChI: InChI=1S/C40H49N3O11S2.Na/c1-7-41(8-2)28-15-17-30-27(24-35(39(3,4)5)53-33(30)25-28)12-9-13-34-40(6,21-10-14-38(46)54-43-36(44)19-20-37(43)45)31-26-29(56(50,51)52)16-18-32(31)42(34)22-11-23-55(47,48)49;/h9,12-13,15-18,24-26H,7-8,10-11,14,19-23H2,1-6H3,(H-,47,48,49,50,51,52);/q;+1/p-1
• InChIKey: FLVFZXRJCNTEDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-tert-butyl-7-(diethylamino)-4-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• IUPAC Traditional name: sodium 2-tert-butyl-7-(diethylamino)-4-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• Synonyms: Fluorescent red 631 reactive

Database IDs

• MDL Number: MFCD06202023
• PubChem SID: 162247913; 24847556
• PubChem CID: 10259910

CALCULATED PROPERTIES

• Acid pKa: -3.4898183
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.0658498
• LogD (pH = 7.4): 1.0658007
• Log P: 1.8498101
• Molar Refractivity: 223.0748 cm^3
• Polarizability: 83.41573 Å^3
• Polar Surface Area: 197.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 627 nm; λem 651 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: -20°C

Product Information

• Purity: ≥60% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C40H48N3NaO11S2

DETAILS

Sigma Aldrich - 12326

General description
Fluorescent red 631 reactive is a fluorescent label especially well suited for excitation by He-Ne-lasers (at 633 nm). Fluorescent red 631 reactive shows strong fluorescence (molar absorption 185 000 M-1cm-1)