(3-{[(ethylimino)methylidene]amino}propyl)trimethylazanium iodide

• ChemBase ID: 150684
• Molecular Formular: C9H20IN3
• Molecular Mass: 297.17967
• Monoisotopic Mass: 297.07019566
• SMILES: CCN=C=NCCC[N+](C)(C)C.[I-]
• Canonical SMILES: CCN=C=NCCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H20N3.HI/c1-5-10-9-11-7-6-8-12(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: AGSKWMRPXWHSPF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(ethylimino)methylidene]amino}propyl)trimethylazanium iodide
• IUPAC Traditional name: (3-{[(ethylimino)methylidene]amino}propyl)trimethylazanium iodide
• Synonyms: EDC methiodide; 1-[3-(Dimethylamino)propyl]-3-ethylcarbodiimide methiodide; EDC 甲基碘化物; 1-(3-二甲基氨丙基)-3-乙基碳二亚胺甲碘盐

Database IDs

• CAS Number: 22572-40-3
• EC Number: 245-095-1
• MDL Number: MFCD00011833
• PubChem SID: 24850134; 162244845
• PubChem CID: 122242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.534246
• LogD (pH = 7.4): -3.5332193
• Log P: -3.5332065
• Molar Refractivity: 63.8387 cm^3
• Polarizability: 19.91659 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: C2H5N=C=N(CH2)3N(CH3)3I

DETAILS

Sigma Aldrich - 165344

Packaging
1, 10 g in glass bottle
Application

• Crosslinking agent1Reactant for:
• Amide bond forming (amidation) crosslinking reactions2,3
Water-soluble carboxyl modifying reagent for proteins.