ethyl(2-{[2-(ethyldimethylazaniumyl)ethyl](methyl)amino}ethyl)dimethylazanium

• ChemBase ID: 128860
• Molecular Formular: C13H33N3++
• Molecular Mass: 231.42122
• Monoisotopic Mass: 231.26744807
• SMILES: CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC
• Canonical SMILES: CC[N+](CCN(CC[N+](CC)(C)C)C)(C)C
• InChI: InChI=1S/C13H33N3/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8-13H2,1-7H3/q+2
• InChIKey: NHWGPUVJQFTOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(2-{[2-(ethyldimethylazaniumyl)ethyl](methyl)amino}ethyl)dimethylazanium
• IUPAC Traditional name: pentamine
• Synonyms: Pentamine

Database IDs

• CAS Number: 60-30-0
• PubChem SID: 162223163
• PubChem CID: 9383
• Chemspider ID: 9014
• Wikipedia Title: Pentamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -7.4230523
• LogD (pH = 7.4): -7.3841186
• Log P: -7.383599
• Molar Refractivity: 97.3507 cm^3
• Polarizability: 29.15692 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true