(E)-N,N-dimethyl-N'-{4,6,8,17-tetraazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-3-yl}methanimidamide

• ChemBase ID: 187024
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: c12[nH]c3c(c1cnc1c2c(/N=C/N(C)C)ncn1)cccc3
• Canonical SMILES: CN(/C=N/c1ncnc2c1c1[nH]c3c(c1cn2)cccc3)C
• InChI: InChI=1S/C16H14N6/c1-22(2)9-20-16-13-14-11(7-17-15(13)18-8-19-16)10-5-3-4-6-12(10)21-14/h3-9,21H,1-2H3/b20-9+
• InChIKey: MTBZIJQPBHTKJC-AWQFTUOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N,N-dimethyl-N'-{4,6,8,17-tetraazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-3-yl}methanimidamide
• IUPAC Traditional name: (E)-N,N-dimethyl-N'-{4,6,8,17-tetraazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-3-yl}methanimidamide

Database IDs

• PubChem SID: 164242934
• PubChem CID: 3349344

CALCULATED PROPERTIES

• Acid pKa: 11.907182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98457396
• LogD (pH = 7.4): 1.8136085
• Log P: 1.8507699
• Molar Refractivity: 88.7985 cm^3
• Polarizability: 34.66007 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds