1-hexadecyl(2H5)pyridin-1-ium hydrate chloride

• ChemBase ID: 134804
• Molecular Formular: C21H40ClNO
• Molecular Mass: 358.0014
• Monoisotopic Mass: 357.27984259
• SMILES: c1cc[n+](cc1)CCCCCCCCCCCCCCCC.O.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
• InChI: InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
• InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexadecyl(^2H₅)pyridin-1-ium hydrate chloride
• IUPAC Traditional name: 1-hexadecyl(^2H₅)pyridin-1-ium hydrate chloride
• Synonyms: Hexadecyl-(pyridinium-d5)-chloride monohydrate; Cetyl(pyridinium-d5) chloride monohydrate; 十六烷基-(吡啶-d5)-氯化物 一水合物; 十六烷基氯化吡啶鎓-d5 一水合物

Database IDs

• MDL Number: MFCD08702799
• PubChem SID: 162229080
• PubChem CID: 71308920

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.470928
• LogD (pH = 7.4): 3.470928
• Log P: 3.470928
• Molar Refractivity: 99.1421 cm^3
• Polarizability: 39.19877 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25-26-38
• Safety Statements: 7/9-28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H330
• GHS Precautionary statements: P260-P284-P301 + P310-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 2811 6.1/PG 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 362.93 by atom % calculation
• Empirical Formula (Hill Notation): C21D5H33ClN·H2O

DETAILS

Sigma Aldrich - 588393

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.