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74199-16-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:296200 http://www.chembase.cn/molecule-296200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(15s,16s)-1,4,8,11-tetraazatetracyclo[6.6.2.04,16.011,15]hexadecane
IUPAC Traditional name
(15s,16s)-1,4,8,11-tetraazatetracyclo[6.6.2.04,16.011,15]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
CAS Number
74199-16-9
MDL Number
MFCD09263305
PubChem SID
180681731
PubChem CID
434804

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 434804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6296681  LogD (pH = 7.4) 0.086544804 
Log P 0.33167887  Molar Refractivity 65.3754 cm3
Polarizability 26.029081 Å3 Polar Surface Area 12.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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