(4R,11R,15R,16S)-1,5,8,12-tetraazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadecane

• ChemBase ID: 75136
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: N1[C@@H]2CCN3[C@@H]4[C@@H]2N(CC1)CC[C@H]4NCC3
• Canonical SMILES: C1CN2CC[C@@H]3[C@H]4[C@H]2[C@H](N1)CCN4CCN3
• InChI: InChI=1S/C12H22N4/c1-5-15-7-4-14-10-2-6-16-8-3-13-9(1)11(16)12(10)15/h9-14H,1-8H2/t9-,10-,11-,12+/m1/s1
• InChIKey: GMEFCGMVTLRQCJ-KKOKHZNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,11R,15R,16S)-1,5,8,12-tetraazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadecane
• IUPAC Traditional name: (4R,11R,15R,16S)-1,5,8,12-tetraazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadecane
• Synonyms: Cyclan glyoxal; cis-PTAP; cis-1,4,8,11-Perhydrotetraazapyrene

Database IDs

• CAS Number: 74199-16-9
• MDL Number: MFCD04038934
• PubChem SID: 162040054
• PubChem CID: 45933796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.9354467
• LogD (pH = 7.4): -4.0990405
• Log P: -0.84710485
• Molar Refractivity: 63.9916 cm^3
• Polarizability: 26.029081 Å^3
• Polar Surface Area: 30.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Hygroscopic