4-[3-(piperidin-4-yl)propyl]piperidine; bis(sulfanylformonitrile)

• ChemBase ID: 138673
• Molecular Formular: C15H28N4S2
• Molecular Mass: 328.53962
• Monoisotopic Mass: 328.17553892
• SMILES: C1CNCCC1CCCC1CCNCC1.C(#N)S.C(#N)S
• Canonical SMILES: C(CC1CCNCC1)CC1CCNCC1.SC#N.SC#N
• InChI: InChI=1S/C13H26N2.2CHNS/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;2*2-1-3/h12-15H,1-11H2;2*3H
• InChIKey: ZIFWEUNITNWNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(piperidin-4-yl)propyl]piperidine; bis(sulfanylformonitrile)
• IUPAC Traditional name: 4-[3-(piperidin-4-yl)propyl]piperidine; bis(thiocyanate ion)
• Synonyms: 4,4′-Trimethylenedipiperidine dithiocyanate; 4,4′-三亚甲基二哌啶二硫氰酸盐

Database IDs

• CAS Number: 70644-48-3
• EC Number: 274-717-4
• MDL Number: MFCD00075310
• PubChem SID: 162232924
• PubChem CID: 116774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.593321
• LogD (pH = 7.4): -3.6806886
• Log P: 1.8698562
• Molar Refractivity: 65.5668 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-32-52/53
• Safety Statements: 13-61

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H27N3S