{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-ylmethyl}trimethylazanium iodide

• ChemBase ID: 111486
• Molecular Formular: C14H20FeIN
• Molecular Mass: 385.06477
• Monoisotopic Mass: 384.99898515
• SMILES: [I-].C[N+](C)(C)CC12C3C4C5C1[Fe]16782345C2C1C6C7C82
• Canonical SMILES: C[N+](CC12C3[Fe]4567892(C1C5C34)C1C8C7C6C91)(C)C.[I-]
• InChI: InChI=1S/C9H15N.C5H5.Fe.HI/c1-10(2,3)8-9-6-4-5-7-9;1-2-4-5-3-1;;/h4-7H,8H2,1-3H3;1-5H;;1H/q+1;;;/p-1
• InChIKey: YODDEGRGRRDRCF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-ylmethyl}trimethylazanium iodide
• IUPAC Traditional name: {1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-6-ylmethyl}trimethylazanium iodide
• Synonyms: TRIMETHYLAMINONETHYLFERROCENYL IODIDE

Database IDs

• CAS Number: 12086-40-7
• EC Number: 235-152-9
• PubChem SID: 162096688
• PubChem CID: 25113381

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.9090743
• LogD (pH = 7.4): -6.9090743
• Log P: -6.9090743
• Molar Refractivity: 68.5483 cm^3
• Polarizability: 26.612684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BQ6055000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05219471

MP Biomedicals Rare Chemical collection