sodium 3-{2-[4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonate

• ChemBase ID: 128274
• Molecular Formular: C26H32N3NaO7S
• Molecular Mass: 553.60295
• Monoisotopic Mass: 553.18586566
• SMILES: CCCCN1C(=O)C(=C/C=C/C=c\2/n(c3ccccc3o2)CCCS(=O)(=O)[O-])C(=O)N(C1=O)CCCC.[Na+]
• Canonical SMILES: CCCCN1C(=O)C(=C/C=C/C=c/2\oc3c(n2CCCS(=O)(=O)[O-])cccc3)C(=O)N(C1=O)CCCC.[Na+]
• InChI: InChI=1S/C26H33N3O7S.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37(33,34)35)21-13-8-9-14-22(21)36-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,33,34,35);/q;+1/p-1
• InChIKey: DZVCFNFOPIZQKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-{2-[4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl}propane-1-sulfonate
• IUPAC Traditional name: sodium 3-{2-[4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3-yl}propane-1-sulfonate
• Synonyms: Merocyanine

Database IDs

• CAS Number: 58823-12-4
• PubChem SID: 162222582
• PubChem CID: 23678802
• Wikipedia Title: Merocyanine

CALCULATED PROPERTIES

• Acid pKa: -0.88916963
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.6215825
• LogD (pH = 7.4): 1.6215416
• Log P: 3.9979398
• Molar Refractivity: 150.6439 cm^3
• Polarizability: 53.856434 Å^3
• Polar Surface Area: 127.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false