(buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine dihydrochloride

• ChemBase ID: 290132
• Molecular Formular: C12H22Cl2N2
• Molecular Mass: 265.22248
• Monoisotopic Mass: 264.11600407
• SMILES: C=C=CCNCCCCNCC=C=C.Cl.Cl
• Canonical SMILES: C=C=CCNCCCCNCC=C=C.Cl.Cl
• InChI: InChI=1S/C12H20N2.2ClH/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;;/h5-6,13-14H,1-2,7-12H2;2*1H
• InChIKey: ITVRWVVFVHINOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (buta-2,3-dien-1-yl)({4-[(buta-2,3-dien-1-yl)amino]butyl})amine dihydrochloride
• IUPAC Traditional name: buta-2,3-dien-1-yl[4-(buta-2,3-dien-1-ylamino)butyl]amine dihydrochloride
• Synonyms: N1,N4-Di(buta-2,3-dien-1-yl)butane-1,4-diamine dihydrochloride

Database IDs

• CAS Number: 93565-01-6
• MDL Number: MFCD13152261
• PubChem SID: 180675663
• PubChem CID: 3035046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.386984
• LogD (pH = 7.4): -2.1903088
• Log P: 1.9563842
• Molar Refractivity: 63.8166 cm^3
• Polarizability: 24.36867 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%