2-(tert-butylamino)-1-methyl-2-{[tris(dimethylamino)-λ5-phosphanylidene]amino}-1,3,2-diazaphosphinan-2-ium iodide

• ChemBase ID: 157327
• Molecular Formular: C14H38IN7P2
• Molecular Mass: 493.350412
• Monoisotopic Mass: 493.17086551
• SMILES: CC(C)(C)N[P+]1(NCCCN1C)N=P(N(C)C)(N(C)C)N(C)C.[I-]
• Canonical SMILES: CN(P(=N[P+]1(NCCCN1C)NC(C)(C)C)(N(C)C)N(C)C)C.[I-]
• InChI: InChI=1S/C14H38N7P2.HI/c1-14(2,3)16-22(15-12-11-13-21(22)10)17-23(18(4)5,19(6)7)20(8)9;/h15-16H,11-13H2,1-10H3;1H/q+1;/p-1
• InChIKey: VSDBBQAGZFSIEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-methyl-2-{[tris(dimethylamino)-λ^5-phosphanylidene]amino}-1,3,2-diazaphosphinan-2-ium iodide
• IUPAC Traditional name: 2-(tert-butylamino)-1-methyl-2-{[tris(dimethylamino)-λ^5-phosphanylidene]amino}-1,3,2-diazaphosphinan-2-ium iodide
• Synonyms: 2-tert-Butylamino-1-methyl-2-[tris(dimethylamino)phosphoranylidenamino]-perhydro-1,3,2-diazaphosphorinium iodide; 2-叔丁基氨基-1-甲基-2-[三(二甲基氨基)正膦亚基氨基]-全氢化-1,3,2-二氮杂碘化磷

Database IDs

• MDL Number: MFCD16652532
• PubChem SID: 162251464
• PubChem CID: 71312449

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.1900153
• LogD (pH = 7.4): -2.3752015
• Log P: -1.2872735
• Molar Refractivity: 127.2434 cm^3
• Polarizability: 41.96311 Å^3
• Polar Surface Area: 49.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: ≥97.0% (CHN)
• Grade: purum
• Empirical Formula (Hill Notation): C14H38IN7P2

DETAILS

Sigma Aldrich - 06113

Application
Phosphazene Bases: a Family of Extremely Strong, Non-Ionic, Non-Charged Nitrogen-Bases