sodium 2-tert-butyl-4-[5-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-9-ethyl-6,8,8-trimethyl-8H,9H-1λ4,9-chromeno[7,6-b]pyridin-1-ylium

• ChemBase ID: 153770
• Molecular Formular: C46H54N3NaO11S2
• Molecular Mass: 912.05423
• Monoisotopic Mass: 911.30974584
• SMILES: CCN1c2cc3c(cc2C(=CC1(C)C)C)c(cc([o+]3)C(C)(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: CCN1c2cc3[o+]c(cc(c3cc2C(=CC1(C)C)C)/C=C/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.[Na+]
• InChI: InChI=1S/C46H55N3O11S2.Na/c1-9-48-37-28-38-34(27-33(37)30(2)29-45(48,6)7)31(25-40(59-38)44(3,4)5)15-11-10-12-16-39-46(8,22-13-17-43(52)60-49-41(50)20-21-42(49)51)35-26-32(62(56,57)58)18-19-36(35)47(39)23-14-24-61(53,54)55;/h10-12,15-16,18-19,25-29H,9,13-14,17,20-24H2,1-8H3,(H-,53,54,55,56,57,58);/q;+1/p-1
• InChIKey: WXZMYCKLBDQDAE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-tert-butyl-4-[5-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-9-ethyl-6,8,8-trimethyl-8H,9H-1λ^4,9-chromeno[7,6-b]pyridin-1-ylium
• IUPAC Traditional name: sodium 2-tert-butyl-4-[5-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene)penta-1,3-dien-1-yl]-9-ethyl-6,8,8-trimethyl-1λ^4,9-chromeno[7,6-b]pyridin-1-ylium
• Synonyms: Fluorescent red 751 reactive

Database IDs

• MDL Number: MFCD06202022
• PubChem SID: 162247909; 24874006
• PubChem CID: 10418303

CALCULATED PROPERTIES

• Acid pKa: -3.4316387
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 2.5790398
• LogD (pH = 7.4): 2.5790005
• Log P: 4.0303845
• Molar Refractivity: 250.857 cm^3
• Polarizability: 93.29024 Å^3
• Polar Surface Area: 197.7 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 660; λem 765 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: ≥90% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C46H54N3NaO11S2

DETAILS

Sigma Aldrich - 51821

General description
Fluorescent red 751 reactive is a new fluorescent label for the near infrared area. Extremely long wavelength fluorescence is especially well suited for applications where sample autofluorescence might be critical or penetration of tissue or other matrix is required. Fluorescent red 751 reactive shows strong fluorescence (molar absorption 220 000 M-1cm-1)