sodium 2-{3-[3-(3-carboxypropyl)-1-ethyl-3-methyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 155016
• Molecular Formular: C30H35N2NaO8S2
• Molecular Mass: 638.72727
• Monoisotopic Mass: 638.17325237
• SMILES: CCN1c2ccc(cc2C(/C/1=C\C=C\C1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)[O-])CC)(C)CCCC(=O)O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC[N+]1=C(/C=C/C=C\2/N(CC)c3c(C2(C)CCCC(=O)O)cc(cc3)S(=O)(=O)[O-])C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C30H36N2O8S2.Na/c1-6-31-24-15-13-20(41(35,36)37)18-22(24)29(3,4)26(31)10-8-11-27-30(5,17-9-12-28(33)34)23-19-21(42(38,39)40)14-16-25(23)32(27)7-2;/h8,10-11,13-16,18-19H,6-7,9,12,17H2,1-5H3,(H2-,33,34,35,36,37,38,39,40);/q;+1/p-1
• InChIKey: CKNWOULQMNPCPW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{3-[3-(3-carboxypropyl)-1-ethyl-3-methyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: sodium 2-{3-[3-(3-carboxypropyl)-1-ethyl-3-methyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl}-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
• Synonyms: Fluorescent orange 547

Database IDs

• MDL Number: MFCD07370107
• PubChem SID: 162249154; 24873497
• PubChem CID: 16213717

CALCULATED PROPERTIES

• Acid pKa: -3.381943
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.3458702
• LogD (pH = 7.4): -1.3716711
• Log P: 3.071602
• Molar Refractivity: 173.1635 cm^3
• Polarizability: 62.775707 Å^3
• Polar Surface Area: 157.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 548 nm; λem 567 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: ≥90% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C30H35N2NaO8S2