3,7,12,16-tetraazaoctadecane

• ChemBase ID: 105144
• Molecular Formular: C14H34N4
• Molecular Mass: 258.44656
• Monoisotopic Mass: 258.27834711
• SMILES: CCNCCCNCCCCNCCCNCC
• Canonical SMILES: CCNCCCNCCCCNCCCNCC
• InChI: InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3
• InChIKey: PGMIWVSHZMWSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,12,16-tetraazaoctadecane
• IUPAC Traditional name: 3,7,12,16-tetraazaoctadecane
• Synonyms: N1, N12-DIETHYLSPERMINE TETRAHYDROCHLORIDE

Database IDs

• CAS Number: 113812-15-0
• PubChem SID: 162092314
• PubChem CID: 4283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -12.192259
• LogD (pH = 7.4): -8.621736
• Log P: 0.124769084
• Molar Refractivity: 81.6046 cm^3
• Polarizability: 32.67011 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158913

Tetrahydrochloride
Purity: 98%
Demonstrates antineoplastic activity. Inhibitor of polyamine synthesis.

REFERENCES

• Porter, C.W., et al., Biochem. J. , 268 : 207 (1990).