trimethyl[3-({[(propan-2-yl)imino]methylidene}amino)propyl]azanium iodide

• ChemBase ID: 258501
• Molecular Formular: C10H22IN3
• Molecular Mass: 311.20625
• Monoisotopic Mass: 311.08584572
• SMILES: C(=NC(C)C)=NCCC[N+](C)(C)C.[I-]
• Canonical SMILES: CC(N=C=NCCC[N+](C)(C)C)C.[I-]
• InChI: InChI=1S/C10H22N3.HI/c1-10(2)12-9-11-7-6-8-13(3,4)5;/h10H,6-8H2,1-5H3;1H/q+1;/p-1
• InChIKey: RFKBEYSIQTZFEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[3-({[(propan-2-yl)imino]methylidene}amino)propyl]azanium iodide
• IUPAC Traditional name: (3-{[(isopropylimino)methylidene]amino}propyl)trimethylazanium iodide
• Synonyms: trimethyl(3-{[(propan-2-ylimino)methylidene]amino}propyl)azanium iodide

Database IDs

• MDL Number: MFCD11857822
• PubChem SID: 164314411
• PubChem CID: 43810777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1174061
• LogD (pH = 7.4): -3.116641
• Log P: -3.1166313
• Molar Refractivity: 68.2575 cm^3
• Polarizability: 21.759853 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.524

Product Information

• Purity: 95%