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86293-31-4 molecular structure
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(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}({2-[(E)-2-{8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}ethenyl]phenyl})amino)acetate

ChemBase ID: 133677
Molecular Formular: C38H41N3O17
Molecular Mass: 811.74204
Monoisotopic Mass: 811.24359687
SMILES and InChIs

SMILES:
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1/C=C/c1ccc2cc(cc(c2n1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC
Canonical SMILES:
COc1cc2ccc(nc2c(c1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)/C=C/c1ccccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI:
InChI=1S/C38H41N3O17/c1-24(42)51-20-55-34(46)16-40(17-35(47)56-21-52-25(2)43)32-9-7-6-8-28(32)10-12-30-13-11-29-14-31(50-5)15-33(38(29)39-30)41(18-36(48)57-22-53-26(3)44)19-37(49)58-23-54-27(4)45/h6-15H,16-23H2,1-5H3/b12-10+
InChIKey:
LEFGNZVSFRGPIG-ZRDIBKRKSA-N

Cite this record

CBID:133677 http://www.chembase.cn/molecule-133677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}({2-[(E)-2-{8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}ethenyl]phenyl})amino)acetate
IUPAC Traditional name
(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}({2-[(E)-2-{8-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-6-methoxyquinolin-2-yl}ethenyl]phenyl})amino)acetate
Synonyms
8-bis(Carboxymethyl)amino-2-[2-(2-bis(carboxymethyl)aminophenyl)ethenyl]-6-methoxyquinoline tetra(acetoxymethyl) ester
Quene 1-AM
CAS Number
86293-31-4
MDL Number
MFCD00079535
PubChem SID
24899324
162227954
PubChem CID
6256915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Q1626 external link Add to cart Please log in.
Data Source Data ID
PubChem 6256915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 12  H Donor
LogD (pH = 5.5) 2.69804  LogD (pH = 7.4) 2.7027652 
Log P 2.7028258  Molar Refractivity 194.7354 cm3
Polarizability 78.163635 Å3 Polar Surface Area 239.0 Å2
Rotatable Bonds 29  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Q1626 external link
Application
Fluorescent probe for intracellular pH.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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