disodium (2E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate

• ChemBase ID: 181572
• Molecular Formular: C16H11NNa2O4
• Molecular Mass: 327.24238
• Monoisotopic Mass: 327.0483464
• SMILES: C(=C\c1nc2c(cc1)cccc2)(\C(=C\C(=O)[O-])\C)/C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)/C=C(/C(=C\c1ccc2c(n1)cccc2)/C(=O)[O-])\C.[Na+].[Na+]
• InChI: InChI=1S/C16H13NO4.2Na/c1-10(8-15(18)19)13(16(20)21)9-12-7-6-11-4-2-3-5-14(11)17-12;;/h2-9H,1H3,(H,18,19)(H,20,21);;/q;2*+1/p-2/b10-8+,13-9+
• InChIKey: JATGEXHAGKLHLA-PBBYOQAWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate
• IUPAC Traditional name: disodium (2E,4E)-3-methyl-4-(quinolin-2-ylmethylidene)pent-2-enedioate

Database IDs

• PubChem SID: 164237482
• PubChem CID: 16395236

CALCULATED PROPERTIES

• Acid pKa: 3.2138202
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0017489797
• LogD (pH = 7.4): -3.3509893
• Log P: 1.9530448
• Molar Refractivity: 98.8081 cm^3
• Polarizability: 30.221453 Å^3
• Polar Surface Area: 93.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Classification: Derivatives & analogs of Natural Compounds