(15s,16s)-1,4,8,11-tetraazatetracyclo[6.6.2.04,16.011,15]hexadecane

• ChemBase ID: 296200
• Molecular Formular: C12H22N4
• Molecular Mass: 222.32988
• Monoisotopic Mass: 222.18444672
• SMILES: C1CN2[C@H]3N(C1)CCN1[C@H]3N(CCC1)CC2
• Canonical SMILES: C1CN2CCN3[C@@H]4[C@H]2N(C1)CCN4CCC3
• InChI: InChI=1S/C12H22N4/c1-3-13-7-9-15-5-2-6-16-10-8-14(4-1)11(13)12(15)16/h11-12H,1-10H2/t11-,12+
• InChIKey: CMHJBNKGPWROQM-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15s,16s)-1,4,8,11-tetraazatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadecane
• IUPAC Traditional name: (15s,16s)-1,4,8,11-tetraazatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadecane
• Synonyms: cis-Glyoxal-cyclam; Cyclam cis-glyoxal derivative; cis-Decahydro-1H,6H-3a,5a,8a,10a-tetraazapyrene; 顺式-十氢-1H,6H-3α,5α,8α,10α-四氮杂芘

Database IDs

• CAS Number: 74199-16-9
• MDL Number: MFCD09263305
• PubChem SID: 180681731
• PubChem CID: 434804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6296681
• LogD (pH = 7.4): 0.086544804
• Log P: 0.33167887
• Molar Refractivity: 65.3754 cm^3
• Polarizability: 26.029081 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338