(2S)-2,6-diamino-N-[(1-tridecanoylpiperidin-2-yl)methyl]hexanamide dihydrochloride

• ChemBase ID: 133836
• Molecular Formular: C25H52Cl2N4O2
• Molecular Mass: 511.61198
• Monoisotopic Mass: 510.34673228
• SMILES: CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@H](CCCCN)N.Cl.Cl
• Canonical SMILES: CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@H](CCCCN)N.Cl.Cl
• InChI: InChI=1S/C25H50N4O2.2ClH/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26;;/h22-23H,2-21,26-27H2,1H3,(H,28,31);2*1H/t22?,23-;;/m0../s1
• InChIKey: RISSBZWRJRRXTD-OLBPYZPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-N-[(1-tridecanoylpiperidin-2-yl)methyl]hexanamide dihydrochloride
• IUPAC Traditional name: (2S)-2,6-diamino-N-[(1-tridecanoylpiperidin-2-yl)methyl]hexanamide dihydrochloride
• Synonyms: (S)-2,6-Diamino-N-[(1-(1-oxotridecyl)-2-piperidinyl)methyl]hexanamide dihydrochloride hydrate; NPC-15437 dihydrochloride hydrate

Database IDs

• CAS Number: 141774-20-1(anhydrous)
• MDL Number: MFCD00210207
• PubChem SID: 162228113; 24897504
• PubChem CID: 16219723

CALCULATED PROPERTIES

• Acid pKa: 15.777708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6994108
• LogD (pH = 7.4): 0.33047676
• Log P: 4.008016
• Molar Refractivity: 129.2678 cm^3
• Polarizability: 51.520058 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - N161

Biochem/physiol Actions
Selective protein kinase C inhibitor.