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124549-08-2 molecular structure
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4-(6-{13-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid tetraamine

ChemBase ID: 153497
Molecular Formular: C44H54N6O15
Molecular Mass: 906.93076
Monoisotopic Mass: 906.36471506
SMILES and InChIs

SMILES:
COc1cc2cc(oc2cc1N1CCOCCN(CCOCCOCC1)c1cc2c(cc1OC)cc(o2)c1ccc(cc1C(=O)O)C(=O)O)c1ccc(cc1C(=O)O)C(=O)O.N.N.N.N
Canonical SMILES:
COc1cc2cc(oc2cc1N1CCOCCN(CCOCCOCC1)c1cc2oc(cc2cc1OC)c1ccc(cc1C(=O)O)C(=O)O)c1ccc(cc1C(=O)O)C(=O)O.N.N.N.N
InChI:
InChI=1S/C44H42N2O15.4H3N/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54;;;;/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54);4*1H3
InChIKey:
YOCGRQZHCWKEIU-UHFFFAOYSA-N

Cite this record

CBID:153497 http://www.chembase.cn/molecule-153497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6-{13-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid tetraamine
IUPAC Traditional name
SBFI tetraamine
Synonyms
SBFI tetraammonium salt
CAS Number
124549-08-2
MDL Number
MFCD00083490
PubChem SID
162247636
PubChem CID
71311670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S0762 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7059  H Acceptors 15 
H Donor LogD (pH = 5.5) -2.5056145 
LogD (pH = 7.4) -7.874739  Log P 5.446292 
Molar Refractivity 219.8265 cm3 Polarizability 86.995514 Å3
Polar Surface Area 228.11 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~90% expand Show data source
Linear Formula
C44H54O15N6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S0762 external link
Application
Fluorescent indicator for intracellular sodium

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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