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1022835-74-0 molecular structure
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N-[2-({3'-[(2-acetamidoethyl)(methyl)amino]-3-oxo-4'a,9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl}(methyl)amino)ethyl]acetamide

ChemBase ID: 162137
Molecular Formular: C30H34N4O5
Molecular Mass: 530.61476
Monoisotopic Mass: 530.25292021
SMILES and InChIs

SMILES:
c1c(ccc2c1OC1C(C32c2c(C(=O)O3)cccc2)C=CC(=C1)N(CCNC(=O)C)C)N(CCNC(=O)C)C
Canonical SMILES:
CC(=O)NCCN(C1=CC2C(C=C1)C1(OC(=O)c3c1cccc3)c1c(O2)cc(cc1)N(CCNC(=O)C)C)C
InChI:
InChI=1S/C30H34N4O5/c1-19(35)31-13-15-33(3)21-9-11-25-27(17-21)38-28-18-22(34(4)16-14-32-20(2)36)10-12-26(28)30(25)24-8-6-5-7-23(24)29(37)39-30/h5-12,17-18,25,27H,13-16H2,1-4H3,(H,31,35)(H,32,36)
InChIKey:
DZABLMRNITYWGN-UHFFFAOYSA-N

Cite this record

CBID:162137 http://www.chembase.cn/molecule-162137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-({3'-[(2-acetamidoethyl)(methyl)amino]-3-oxo-4'a,9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl}(methyl)amino)ethyl]acetamide
IUPAC Traditional name
N-(2-{3'-[(2-acetamidoethyl)(methyl)amino]-3-oxo-4'a,9'a-dihydrospiro[2-benzofuran-1,9'-xanthene]-6'-yl(methyl)amino}ethyl)acetamide
Synonyms
N,N'-Bis[2-(acetamido)ethyl]-N,N'-dimethyl Rhodamine
CAS Number
1022835-74-0
PubChem SID
162256272
PubChem CID
3645051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B400000 external link Add to cart
PubChem 3645051 external link
Data Source Data ID Price
TRC
B400000 external link Add to cart Please log in.
Data Source Data ID
PubChem 3645051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.947198  H Acceptors
H Donor LogD (pH = 5.5) -0.2655209 
LogD (pH = 7.4) 1.1502378  Log P 1.3187008 
Molar Refractivity 151.443 cm3 Polarizability 56.5057 Å3
Polar Surface Area 100.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Dark Purple Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B400000 external link
A flourescent reagent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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