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91809-66-4 molecular structure
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9-(4-carboxy-2-carboxylatophenyl)-3,6-bis(dimethylamino)-10λ4-xanthen-10-ylium

ChemBase ID: 163798
Molecular Formular: C25H22N2O5
Molecular Mass: 430.45258
Monoisotopic Mass: 430.15287181
SMILES and InChIs

SMILES:
c1(ccc2c(c1)[o+]c1c(c2c2ccc(cc2C(=O)[O-])C(=O)O)ccc(c1)N(C)C)N(C)C
Canonical SMILES:
CN(c1ccc2c(c1)[o+]c1c(c2c2ccc(cc2C(=O)[O-])C(=O)O)ccc(c1)N(C)C)C
InChI:
InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)
InChIKey:
YMZMTOFQCVHHFB-UHFFFAOYSA-N

Cite this record

CBID:163798 http://www.chembase.cn/molecule-163798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-(4-carboxy-2-carboxylatophenyl)-3,6-bis(dimethylamino)-10λ4-xanthen-10-ylium
IUPAC Traditional name
5-carboxytetramethylrhodamine
Synonyms
9-(2,4-Dicarboxyphenyl)-3,6-bis(dimethylamino)xanthylium
5-TAMRA
5-Carboxytetramethyl Rhodamine
CAS Number
91809-66-4
PubChem SID
162257933
PubChem CID
2762602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C183150 external link Add to cart
PubChem 2762602 external link
Data Source Data ID Price
TRC
C183150 external link Add to cart Please log in.
Data Source Data ID
PubChem 2762602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2451289  H Acceptors
H Donor LogD (pH = 5.5) 1.5742774 
LogD (pH = 7.4) -1.3511802  Log P 5.193772 
Molar Refractivity 135.9569 cm3 Polarizability 49.045753 Å3
Polar Surface Area 97.05 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C183150 external link
A long-wavelength dye.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Singleton, D., et al.: J. Med. Chem., 50, 2931 (2007)
  • • Dose, C., et al.: Bioorg. Med. Chem., 16, 65 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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