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214078-93-0 molecular structure
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1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane

ChemBase ID: 296271
Molecular Formular: C24H36N4
Molecular Mass: 380.56944
Monoisotopic Mass: 380.29399717
SMILES and InChIs

SMILES:
c1ccc(cc1)CN1CCCNCCN(CCCNCC1)Cc1ccccc1
Canonical SMILES:
N1CCCN(CCNCCCN(CC1)Cc1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C24H36N4/c1-3-9-23(10-4-1)21-27-17-7-13-26-16-20-28(18-8-14-25-15-19-27)22-24-11-5-2-6-12-24/h1-6,9-12,25-26H,7-8,13-22H2
InChIKey:
QWGFFCRTIFBAFJ-UHFFFAOYSA-N

Cite this record

CBID:296271 http://www.chembase.cn/molecule-296271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane
IUPAC Traditional name
1,8-dibenzyl-1,4,8,11-tetraazacyclotetradecane
Synonyms
N(1),N(8)-Dibenzylcyclam
1,8-Dibenzyl-1,4,8,11-tetraazacyclotetradecane
1,8-联苄基-1,4,8,11-四氮环十四烷
CAS Number
214078-93-0
MDL Number
MFCD09263312
PubChem SID
180681802
PubChem CID
11176466

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 11176466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.382803  LogD (pH = 7.4) -1.799683 
Log P 2.877348  Molar Refractivity 120.443 cm3
Polarizability 47.50666 Å3 Polar Surface Area 30.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
67-68°C expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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