sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 153744
• Molecular Formular: C42H50N3NaO11S2
• Molecular Mass: 859.97967
• Monoisotopic Mass: 859.27844572
• SMILES: CCN(CC)c1ccc2c(c1)OC(=C/C/2=C\C=C\C=C\C1=[N+](c2ccc(cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C(C)(C)C.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)OC(=C/C/2=C\C=C\C=C\C1=[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/C42H51N3O11S2.Na/c1-7-43(8-2)30-17-19-32-29(26-37(41(3,4)5)55-35(32)27-30)14-10-9-11-15-36-42(6,23-12-16-40(48)56-45-38(46)21-22-39(45)47)33-28-31(58(52,53)54)18-20-34(33)44(36)24-13-25-57(49,50)51;/h9-11,14-15,17-20,26-28H,7-8,12-13,16,21-25H2,1-6H3,(H-,49,50,51,52,53,54);/q;+1/p-1
• InChIKey: IIZDVYZSEGBVAF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]penta-1,3-dien-1-yl}-3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• Synonyms: Fluorescent red 731 reactive

Database IDs

• MDL Number: MFCD05665382
• PubChem SID: 24880407; 162247883
• PubChem CID: 10010832

CALCULATED PROPERTIES

• Acid pKa: -2.0509863
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 2.7138722
• LogD (pH = 7.4): 2.3226523
• Log P: 3.6099017
• Molar Refractivity: 234.0289 cm^3
• Polarizability: 85.98653 Å^3
• Polar Surface Area: 193.56 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 634 nm; λem 744 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

Product Information

• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C42H50N3NaO11S2

DETAILS

Sigma Aldrich - 56794

General description
Fluorescent red 731 reactive is a fluorescent label for the near infrared area, where sample autofluorescence might be critical or penetration of tissue or other matrix is required. Fluorescent red 731 reactive shows strong fluorescence (molar absorption 225 000 M-1cm-1)