Home > Compound List > Compound details
386229-71-6 molecular structure
click picture or here to close

2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}benzene-1-sulfonate

ChemBase ID: 154089
Molecular Formular: C30H37N3O8S4
Molecular Mass: 695.89008
Monoisotopic Mass: 695.14634916
SMILES and InChIs

SMILES:
CCN(CC)c1ccc2c(c1)oc1cc(=[N+](CC)CC)ccc1c2c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCSS(=O)(=O)C
Canonical SMILES:
CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCSS(=O)(=O)C)ccc(=[N+](CC)CC)c1)CC
InChI:
InChI=1S/C30H37N3O8S4/c1-6-32(7-2)21-10-13-24-27(18-21)41-28-19-22(33(8-3)9-4)11-14-25(28)30(24)26-15-12-23(20-29(26)45(38,39)40)44(36,37)31-16-17-42-43(5,34)35/h10-15,18-20,31H,6-9,16-17H2,1-5H3
InChIKey:
DZJCGEWZGVLAEE-UHFFFAOYSA-N

Cite this record

CBID:154089 http://www.chembase.cn/molecule-154089.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}benzene-1-sulfonate
IUPAC Traditional name
2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-5-{[2-(methanesulfonylsulfanyl)ethyl]sulfamoyl}benzenesulfonate
Synonyms
MTS-rhodamine
Sulforhodamine methanethiosulfonate
MTSR
3,6-Bis(diethylamino)-9-[4-[[[2-[(methylsulfonyl)thio]ethyl]amino]sulfonyl]-2-sulfophenyl]xanthylium Inner Salt
Sulfo Rhodamine Methanethiosulfonate, 98%
CAS Number
386229-71-6
MDL Number
MFCD16879013
PubChem SID
162248228
PubChem CID
4611020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4611020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.3187711  H Acceptors
H Donor LogD (pH = 5.5) 1.4382932 
LogD (pH = 7.4) 1.4592675  Log P -1.3772943 
Molar Refractivity 202.8734 cm3 Polarizability 70.91166 Å3
Polar Surface Area 152.99 Å2 Rotatable Bonds 11 
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
Purple Solid expand Show data source
Melting Point
>260°C expand Show data source
Fluorescence
λem 586 nm±15 nm expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture, Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (coupling rate) expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C30H37N3O8S4 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S699150 external link
A fluoresent compound used for the rapid and selective modification of sulfhydryl groups of enzymes. Fluorescence: max. Abs. 565nm; max. Em. 586nm; e x 10-3: 84

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
  • • Yang, N. et al.: Neuron, 16, 113 (1994)
  • • Kuner, T. et al.: Neuron, 17, 343 (1996)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle