1,5,9-trimethyl-1,5,9-triazacyclotridecane

• ChemBase ID: 92643
• Molecular Formular: C13H29N3
• Molecular Mass: 227.38946
• Monoisotopic Mass: 227.23614794
• SMILES: N1(CCCCN(CCCN(CCC1)C)C)C
• Canonical SMILES: CN1CCCN(C)CCCCN(CCC1)C
• InChI: InChI=1S/C13H29N3/c1-14-8-4-5-9-15(2)11-7-13-16(3)12-6-10-14/h4-13H2,1-3H3
• InChIKey: VVSDQNCCIJQQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,9-trimethyl-1,5,9-triazacyclotridecane
• IUPAC Traditional name: 1,5,9-trimethyl-1,5,9-triazacyclotridecane
• Synonyms: 1,5,9-Trimethyl-1,5,9-triazacyclotridecane

Database IDs

• MDL Number: MFCD00209674
• PubChem SID: 162079341
• PubChem CID: 2737342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -7.0490227
• LogD (pH = 7.4): -3.7788048
• Log P: 0.75317544
• Molar Refractivity: 73.2981 cm^3
• Polarizability: 28.563572 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true