6-heptadecyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 111305
• Molecular Formular: C20H39N5
• Molecular Mass: 349.55716
• Monoisotopic Mass: 349.32054627
• SMILES: CCCCCCCCCCCCCCCCCc1nc(N)nc(N)n1
• Canonical SMILES: CCCCCCCCCCCCCCCCCc1nc(N)nc(n1)N
• InChI: InChI=1S/C20H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19(21)25-20(22)24-18/h2-17H2,1H3,(H4,21,22,23,24,25)
• InChIKey: YZVJFFKAKLWXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-heptadecyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-heptadecyl-1,3,5-triazine-2,4-diamine
• Synonyms: STEAROGUANAMINE; 2,4-DIAMINO-6-HEPTADECYL-S-TRIAZINE

Database IDs

• CAS Number: 2533-20-2
• PubChem SID: 162096642
• PubChem CID: 17329

CALCULATED PROPERTIES

• Acid pKa: 15.7950945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.6237063
• LogD (pH = 7.4): 6.8223863
• Log P: 6.9540186
• Molar Refractivity: 110.0807 cm^3
• Polarizability: 41.159603 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05224599

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05218584

MP Biomedicals Rare Chemical collection