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1244034-02-3 molecular structure
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2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzene-1-sulfonate

ChemBase ID: 177998
Molecular Formular: C29H35N3O6S3
Molecular Mass: 617.7997
Monoisotopic Mass: 617.16879886
SMILES and InChIs

SMILES:
c1(ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCS)ccc(=[N+](CC)CC)c1)N(CC)CC
Canonical SMILES:
SCCNS(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])c1c2ccc(=[N+](CC)CC)cc2oc2c1ccc(c2)N(CC)CC
InChI:
InChI=1S/C29H35N3O6S3/c1-5-31(6-2)20-9-12-23-26(17-20)38-27-18-21(32(7-3)8-4)10-13-24(27)29(23)25-14-11-22(19-28(25)41(35,36)37)40(33,34)30-15-16-39/h9-14,17-19,30H,5-8,15-16H2,1-4H3,(H-,35,36,37,39)
InChIKey:
HVRFTHKYWFEESG-UHFFFAOYSA-N

Cite this record

CBID:177998 http://www.chembase.cn/molecule-177998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzene-1-sulfonate
IUPAC Traditional name
2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-5-[(2-sulfanylethyl)sulfamoyl]benzenesulfonate
Synonyms
N-[6-(Diethylamino)-9-[4-[[(2-thioethyl)amino]sulfonyl]-2-sulfophenyl]-3H-xanthen-3-ylidene]-N-ethyl-ethanaminium Inner Salt
3,6-Bis(diethylamino)-9-[4-[[(2-mercaptoethyl)amino]sulfonyl]-2-sulfophenyl]xanthylium Inner Salt
Sulfo Rhodamine Amidoethyl Mercaptan
CAS Number
1244034-02-3
PubChem SID
164233908
PubChem CID
4641202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S699125 external link Add to cart
PubChem 4641202 external link
Data Source Data ID Price
TRC
S699125 external link Add to cart Please log in.
Data Source Data ID
PubChem 4641202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.1662412  H Acceptors
H Donor LogD (pH = 5.5) 2.3313372 
LogD (pH = 7.4) 2.3514485  Log P -0.484326 
Molar Refractivity 189.6942 cm3 Polarizability 64.77022 Å3
Polar Surface Area 118.85 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Deep Red Solid expand Show data source
Melting Point
>300°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Moisture, Light Sensitive 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 - S699125 external link
Fluorescence: max. Abs. 561nm; max. Em. 581nm; e x 10-3: 126

REFERENCES

REFERENCES

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PATENTS

PATENTS

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