sodium 5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl)-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

• ChemBase ID: 150793
• Molecular Formular: C37H35N2NaO8S2
• Molecular Mass: 722.80217
• Monoisotopic Mass: 722.17325237
• SMILES: CC/C(=C/c1[n+](c2cc(ccc2o1)c1ccccc1)CCCS(=O)(=O)[O-])/C=c\1/n(c2cc(ccc2o1)c1ccccc1)CCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC/C(=C/c1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1)/C=c/1\oc2c(n1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1.[Na+]
• InChI: InChI=1S/C37H36N2O8S2.Na/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);/q;+1/p-1
• InChIKey: MDBAEQGNAMHPTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-2,3-dihydro-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl)-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
• IUPAC Traditional name: sodium 5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl}but-1-en-1-yl)-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium
• Synonyms: 5-Phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-2(3H)-benzoxazolylidene]methyl]-1-butenyl]-3-(3-sulfopropyl)benzoxazolium hydroxide inner salt, sodium salt

Database IDs

• CAS Number: 33628-03-4
• EC Number: 251-603-2
• MDL Number: MFCD00143023
• PubChem SID: 24864075; 162244953
• PubChem CID: 11967999

CALCULATED PROPERTIES

• Acid pKa: -1.3701864
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.4015605
• LogD (pH = 7.4): -1.4016142
• Log P: 0.34542328
• Molar Refractivity: 207.7873 cm^3
• Polarizability: 77.341385 Å^3
• Polar Surface Area: 143.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 265 °C (dec.)(lit.)
• Absorption Wavelength: λmax 473 nm; λmax 504 nm (2nd)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C37H35N2NaO8S2

DETAILS

Sigma Aldrich - 386197

Packaging
1 g in glass bottle