Home > Compound List > Compound details
148913-55-7 molecular structure
click picture or here to close

bis((2E)-but-2-enedioic acid); 2,6-di-tert-butyl-4-[(3-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}propyl)sulfanyl]phenol

ChemBase ID: 132937
Molecular Formular: C39H56N2O12S
Molecular Mass: 776.93314
Monoisotopic Mass: 776.35539624
SMILES and InChIs

SMILES:
CC(c1c(c(cc(c1)SCCCN1CCN(CC1)Cc1cc(c(c(c1)OC)OC)OC)C(C)(C)C)O)(C)C.C(=C\C(=O)O)/C(=O)O.C(=C\C(=O)O)/C(=O)O
Canonical SMILES:
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.COc1cc(CN2CCN(CC2)CCCSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1OC)OC
InChI:
InChI=1S/C31H48N2O4S.2C4H4O4/c1-30(2,3)24-19-23(20-25(28(24)34)31(4,5)6)38-16-10-11-32-12-14-33(15-13-32)21-22-17-26(35-7)29(37-9)27(18-22)36-8;2*5-3(6)1-2-4(7)8/h17-20,34H,10-16,21H2,1-9H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKey:
SPVJPHPGPTVHLT-LVEZLNDCSA-N

Cite this record

CBID:132937 http://www.chembase.cn/molecule-132937.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((2E)-but-2-enedioic acid); 2,6-di-tert-butyl-4-[(3-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}propyl)sulfanyl]phenol
IUPAC Traditional name
2,6-di-tert-butyl-4-[(3-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}propyl)sulfanyl]phenol; bis(fumaric acid)
Synonyms
N-[(3,5-Di-tert-butyl-4-hydroxy-1-thiophenyl)]-3-propyl-N′-(2,3,4-trimethoxybenzyl)piperazine difumarate salt
S-15176 difumarate salt
CAS Number
148913-55-7
MDL Number
MFCD11046049
PubChem SID
162227214
PubChem CID
71308611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S5944 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 3.7041323 
LogD (pH = 7.4) 5.472812  Log P 6.4614153 
Molar Refractivity 161.1156 cm3 Polarizability 62.763927 Å3
Polar Surface Area 54.4 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false  Acid pKa 10.66628 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble16 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S5944 external link
Biochem/physiol Actions
Antioxidant and anti-ischemic agent. Also inhibits mitochondrial permeability transition, prevents the early step in apoptosis by preventing collapse of the electrochemical gradient across the mitochondrial membrane. IC50 for in vitro lipid peroxidation is 0.3 μM. IC50 for carnitine palmitoyltransferase (CPT-1) in heart homogenate is 16.8 μM. The shift from fatty acid to glucose oxidation may contribute to anti-ischemic effect.

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