titanium(4+) ion tetraoctadecanoate

• ChemBase ID: 109234
• Molecular Formular: C72H140O8Ti
• Molecular Mass: 1181.7442
• Monoisotopic Mass: 1181.00276774
• SMILES: [Ti+4].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ti+4]
• InChI: InChI=1S/4C18H36O2.Ti/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*2-17H2,1H3,(H,19,20);/q;;;;+4/p-4
• InChIKey: OXOUKWPKTBSXJH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion tetraoctadecanoate
• IUPAC Traditional name: titanium(4+) ion tetrakis(n-octadecanoate)
• Synonyms: STEARYL TITANATE

Database IDs

• CAS Number: 51040-26-7
• PubChem SID: 162096106
• PubChem CID: 22174077

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 97.1227 cm^3
• Polarizability: 34.295197 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 64
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210305

MP Biomedicals Rare Chemical collection