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159435-10-6 molecular structure
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6-amino-3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

ChemBase ID: 160495
Molecular Formular: C24H23N3O3
Molecular Mass: 401.45772
Monoisotopic Mass: 401.17394161
SMILES and InChIs

SMILES:
c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)ccc(c2)N)ccc(c1)N(C)C)N(C)C
Canonical SMILES:
Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C
InChI:
InChI=1S/C24H23N3O3/c1-26(2)15-6-9-18-21(12-15)29-22-13-16(27(3)4)7-10-19(22)24(18)20-11-14(25)5-8-17(20)23(28)30-24/h5-13H,25H2,1-4H3
InChIKey:
ZWHAMIDYODLAKH-UHFFFAOYSA-N

Cite this record

CBID:160495 http://www.chembase.cn/molecule-160495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
IUPAC Traditional name
6-amino-3',6'-bis(dimethylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one
Synonyms
6-Amino-3',6'-bis(dimethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
6-Aminotetramethyl Rhodamine
CAS Number
159435-10-6
PubChem SID
162254630
PubChem CID
4345691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A630305 external link Add to cart
PubChem 4345691 external link
Data Source Data ID Price
TRC
A630305 external link Add to cart Please log in.
Data Source Data ID
PubChem 4345691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8666878  LogD (pH = 7.4) 3.8745348 
Log P 3.8746352  Molar Refractivity 120.8159 cm3
Polarizability 43.970905 Å3 Polar Surface Area 68.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Dark Purple Solid expand Show data source
Melting Point
>300°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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