sodium 2-tert-butyl-4-{3-[1-(5-carboxypentyl)-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: 155017
• Molecular Formular: C37H47N2NaO9S2
• Molecular Mass: 750.89685
• Monoisotopic Mass: 750.26206738
• SMILES: CCN(CCCS(=O)(=O)[O-])c1ccc2c(cc([o+]c2c1)C(C)(C)C)/C=C/C=C\1/C(c2cc(ccc2N1CCCCCC(=O)O)S(=O)(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c(cc2/C=C/C=C/1\N(CCCCCC(=O)O)c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-])C(C)(C)C)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C37H48N2O9S2.Na/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41;/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47);/q;+1/p-1
• InChIKey: ZZWICMHALHDPGS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-tert-butyl-4-{3-[1-(5-carboxypentyl)-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-(5-carboxypentyl)-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

Database IDs

• MDL Number: MFCD07370101
• PubChem SID: 162249155
• PubChem CID: 25164031

CALCULATED PROPERTIES

• Acid pKa: -3.3930435
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 0.7692073
• LogD (pH = 7.4): -0.9683336
• Log P: 2.6109579
• Molar Refractivity: 207.045 cm^3
• Polarizability: 77.030624 Å^3
• Polar Surface Area: 171.32 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 633 nm; λem 652 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: ≥98.0% (HPLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C37H47N2NaO9S2