3,3,7,7-tetrakis(dimethylamino)-2,8-dimethyl-5,5-bis({[tris(dimethylamino)-λ5-phosphanylidene]amino})-2,4,6,8-tetraaza-3λ5,5,7λ5-triphosphanona-3,6-dien-5-ium chloride

• ChemBase ID: 152208
• Molecular Formular: C24H72ClN16P5
• Molecular Mass: 775.257485
• Monoisotopic Mass: 774.45024721
• SMILES: CN(C)P(=N[P+](N=P(N(C)C)(N(C)C)N(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C.[Cl-]
• Canonical SMILES: CN(P(=N[P+](N=P(N(C)C)(N(C)C)N(C)C)(N=P(N(C)C)(N(C)C)N(C)C)N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C)C.[Cl-]
• InChI: InChI=1S/C24H72N16P5.ClH/c1-29(2)42(30(3)4,31(5)6)25-41(26-43(32(7)8,33(9)10)34(11)12,27-44(35(13)14,36(15)16)37(17)18)28-45(38(19)20,39(21)22)40(23)24;/h1-24H3;1H/q+1;/p-1
• InChIKey: NYTYWTQXLWNFFQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,7,7-tetrakis(dimethylamino)-2,8-dimethyl-5,5-bis({[tris(dimethylamino)-λ^5-phosphanylidene]amino})-2,4,6,8-tetraaza-3λ^5,5,7λ^5-triphosphanona-3,6-dien-5-ium chloride
• IUPAC Traditional name: 3,3,7,7-tetrakis(dimethylamino)-2,8-dimethyl-5,5-bis({[tris(dimethylamino)-λ^5-phosphanylidene]amino})-2,4,6,8-tetraaza-3λ^5,5,7λ^5-triphosphanona-3,6-dien-5-ium chloride
• Synonyms: Phosphazenium chloride; Tetrakis[tris(dimethylamino)phosphoranylidenamino]phosphonium chloride; 四[三(二甲氨基)正膦亚基氨基]氯化磷

Database IDs

• CAS Number: 122951-89-7
• MDL Number: MFCD00171708
• PubChem SID: 24888929; 162246353
• PubChem CID: 10908885

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): -3.499245
• LogD (pH = 7.4): -3.4992192
• Log P: -3.4992187
• Molar Refractivity: 213.1536 cm^3
• Polarizability: 82.070755 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 251 °C (dec.)(lit.)

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Linear Formula: [[(CH3)2N]3P=N]4PCl

DETAILS

Sigma Aldrich - 87651

Other Notes
Extremely stable, lipophilic PTC1; Selective O-methylation of ketone enolates2
Packaging
1 g in glass bottle