Home > Compound List > Compound details
1189364-85-9 molecular structure
click picture or here to close

4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(morpholin-4-ylmethyl)phenol

ChemBase ID: 140335
Molecular Formular: C38H56N4O4
Molecular Mass: 632.87564
Monoisotopic Mass: 632.43015629
SMILES and InChIs

SMILES:
CC(c1cc(c(c(c1)CN1CCOCC1)O)/C=N/[C@@H]1[C@H](CCCC1)/N=C/c1c(c(cc(c1)C(C)(C)C)CN1CCOCC1)O)(C)C
Canonical SMILES:
Oc1c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(cc(c2O)CN2CCOCC2)C(C)(C)C)cc(cc1CN1CCOCC1)C(C)(C)C
InChI:
InChI=1S/C38H56N4O4/c1-37(2,3)31-19-27(35(43)29(21-31)25-41-11-15-45-16-12-41)23-39-33-9-7-8-10-34(33)40-24-28-20-32(38(4,5)6)22-30(36(28)44)26-42-13-17-46-18-14-42/h19-24,33-34,43-44H,7-18,25-26H2,1-6H3/t33-,34-/m0/s1
InChIKey:
ZSDPYCVORQDIHQ-HEVIKAOCSA-N

Cite this record

CBID:140335 http://www.chembase.cn/molecule-140335.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(morpholin-4-ylmethyl)phenol
IUPAC Traditional name
4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(morpholin-4-ylmethyl)phenol
Synonyms
N,N′-Bis[(E)-5-(tert-butyl)-2-hydroxy-3-(4-morpholinylmethyl)benzylidene]-[(1S,2S)-1,2-cyclohexanediamine]
2,2′-[(1S,2S)-(+)-1,2-Cyclohexanediylbis[(E)-(nitrilomethylidyne)]]bis[4-(tert-butyl)-6-(4-morpholinylmethyl)phenol]
N,N′-双[(E)-5-(叔丁基)-2-羟基-3,4-吗啉基甲基)亚苄基]-[(1S,2S)-1,2-环己二胺]
2,2′-[(1S,2S)-(+)-1,2-环己二基双[(E)-(次氮基次甲基)]]双[4-(叔丁基)-6-(4-吗啉基甲基)苯酚]
CAS Number
1189364-85-9
MDL Number
MFCD09265070
PubChem SID
24885159
162234579
PubChem CID
71310397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
673358 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.117441  H Acceptors
H Donor LogD (pH = 5.5) 3.4643369 
LogD (pH = 7.4) 6.550975  Log P 6.5541663 
Molar Refractivity 189.834 cm3 Polarizability 72.540535 Å3
Polar Surface Area 90.12 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-140 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C38H56N4O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 673358 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle