3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.02,6]trideca-2(6),4-diene

• ChemBase ID: 285919
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c12c(c(nn1C)C)NCC1N2CCCC1
• Canonical SMILES: Cn1nc(c2c1N1CCCCC1CN2)C
• InChI: InChI=1S/C11H18N4/c1-8-10-11(14(2)13-8)15-6-4-3-5-9(15)7-12-10/h9,12H,3-7H2,1-2H3
• InChIKey: NDRKOYISWZTLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-2(6),4-diene
• IUPAC Traditional name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-2(6),4-diene
• Synonyms: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-2(6),4-diene

Database IDs

• MDL Number: MFCD21602668
• PubChem SID: 180671450
• PubChem CID: 73994786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93220854
• LogD (pH = 7.4): 0.94108295
• Log P: 0.9411973
• Molar Refractivity: 73.2718 cm^3
• Polarizability: 22.523045 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%