hexadecasodium [18-phosphonato-2,5,8,11,14,17-hexakis(phosphonatomethyl)-2,5,8,11,14,17-hexaazaoctadecan-1-yl]phosphonate

• ChemBase ID: 156232
• Molecular Formular: C18H36N6Na16O24P8
• Molecular Mass: 1336.130648
• Monoisotopic Mass: 1335.8044976
• SMILES: C(CN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])N(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(CN(CCN(CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H52N6O24P8.16Na/c25-49(26,27)11-19(3-5-21(13-51(31,32)33)7-9-23(15-53(37,38)39)16-54(40,41)42)1-2-20(12-50(28,29)30)4-6-22(14-52(34,35)36)8-10-24(17-55(43,44)45)18-56(46,47)48;;;;;;;;;;;;;;;;/h1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48);;;;;;;;;;;;;;;;/q;16*+1/p-16
• InChIKey: IYYWYYBOYJZYOP-UHFFFAOYSA-A

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecasodium [18-phosphonato-2,5,8,11,14,17-hexakis(phosphonatomethyl)-2,5,8,11,14,17-hexaazaoctadecan-1-yl]phosphonate
• IUPAC Traditional name: hexadecasodium 18-phosphonato-2,5,8,11,14,17-hexakis(phosphonatomethyl)-2,5,8,11,14,17-hexaazaoctadecan-1-ylphosphonate
• Synonyms: Sodium pentaethylenehexamine-octakis(methylphosphonate) hexadecabasic solution; Pentaethylenehexamine-octakis(methylphosphonic acid) hexadecasodium salt solution; P,P',P'',P'''-[1,2-Ethanediylbis[[(phosphonomethyl)imino]-2,1-ethanediyl[(phosphonomethyl)imino]-2,1-ethanediylnitrilobis(methylene)]]tetrakisphosphonic Acid Sodium Salt; Pentaethylenehexamine Octakis(methylphosphonic Acid) Hexadecasodium Salt; 五乙烯六胺-八(甲基膦酸)十六钠盐 溶液; 五乙烯六胺-八(甲基膦酸) 十六钠盐 溶液

Database IDs

• CAS Number: 93892-84-3
• MDL Number: MFCD01868027
• PubChem SID: 162250370; 24887030
• PubChem CID: 16218523

CALCULATED PROPERTIES

• Acid pKa: 0.9554797
• H Acceptors: 30
• H Donor: 0
• LogD (pH = 5.5): -17.822092
• LogD (pH = 7.4): -18.183739
• Log P: -8.633752
• Molar Refractivity: 176.75 cm^3
• Polarizability: 76.47137 Å^3
• Polar Surface Area: 524.96 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: ~40% in H2O (T)
• Grade: technical
• Empirical Formula (Hill Notation): C18H36N6Na16O24P8

DETAILS

Toronto Research Chemicals - P227250

An amine methyl phosphonate used as scale inhibitors. The performances of five different amine Me phosphonate-based scale inhibitors have been tested against sulfate and carbonate scale after thermal ageing at 160 °C, to determinate whether they can be ap

REFERENCES

• Nowack, B., et al.: Environ. Sci. Technol., 34, 4759 (2000)