Home > Compound List > Compound details
134907-84-9 molecular structure
click picture or here to close

pentaammonium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate

ChemBase ID: 102938
Molecular Formular: C36H45Cl2N7O13
Molecular Mass: 854.6876
Monoisotopic Mass: 853.2452399
SMILES and InChIs

SMILES:
[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(ccc2N(CC(=O)[O-])CC(=O)[O-])c2c3cc(Cl)c(=O)cc3oc3cc([O-])c(Cl)cc23)c1
Canonical SMILES:
[O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChI:
InChI=1S/C36H30Cl2N2O13.5H3N/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36;;;;;/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50);5*1H3
InChIKey:
ABPVTPOQYAKASW-UHFFFAOYSA-N

Cite this record

CBID:102938 http://www.chembase.cn/molecule-102938.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentaammonium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate
IUPAC Traditional name
pentaammonium 2-{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetate
Synonyms
FLUO 3
CAS Number
134907-84-9
PubChem SID
162089373
PubChem CID
44134721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02119135 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0295534  H Acceptors 15 
H Donor LogD (pH = 5.5) -2.7283058 
LogD (pH = 7.4) -9.776855  Log P 4.748064 
Molar Refractivity 254.9034 cm3 Polarizability 70.83063 Å3
Polar Surface Area 234.82 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
90% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02119135 external link
Pentaammonium Salt
Purity: 90%
Designed to operate at longer wavelengths of excitation, this chelator responds to Ca2+ without significant changes in excitation or emission maxima. There are several advantages that this offers such as using other fluorescent probes simultaneously, the suitabiligy of argon laser sources for excitations, and less interference from endogerous autofluorescence. This is the newest member of the chelator family.

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