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67769-47-5 molecular structure
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dilithium(1+) ion 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate

ChemBase ID: 104261
Molecular Formular: C13H9Li2N5O9S2
Molecular Mass: 457.25066
Monoisotopic Mass: 457.01617799
SMILES and InChIs

SMILES:
[Li+].[Li+].NNC(=O)Nn1c(=O)c2c3c(cc(c2)S(=O)(=O)[O-])c(N)c(cc3c1=O)S(=O)(=O)[O-]
Canonical SMILES:
NNC(=O)Nn1c(=O)c2cc(cc3c2c(c1=O)cc(c3N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Li+].[Li+]
InChI:
InChI=1S/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey:
RPKCZJYDUKVMGF-UHFFFAOYSA-L

Cite this record

CBID:104261 http://www.chembase.cn/molecule-104261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dilithium(1+) ion 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate
dilithium(1+) ion 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate
dilithium(1+) ion 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-7,11-disulfonate
IUPAC Traditional name
dilithium(1+) ion 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate
diLithoTab 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate
dilithium(1+) ion 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-7,11-disulfonate
Synonyms
Lucifer Yellow CH
LUCIFER YELLOW CH
6-Amino-2,3-dihydro-1,3-dioxo-2-hydrazinocarbonylamino-1H-benz[d,e]isoquinoline-5,8-disulfonic acid dilithium salt
Lucifer Yellow CH dilithium salt
CAS Number
67769-47-5
EC Number
267-047-9
MDL Number
MFCD00006922
Beilstein Number
4644601
PubChem SID
24896250
162092460
PubChem CID
93367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 93367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 244.95 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa -2.7883873 
H Acceptors 11  H Donor
LogD (pH = 5.5) -6.746373  LogD (pH = 7.4) -6.757912 
Log P -5.025806  Molar Refractivity 95.4937 cm3
Polarizability 37.817455 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 348 nm expand Show data source
λmax 428 nm (2nd) expand Show data source
Fluorescence
λex 428 nm; λem 530 nm in 0.1 M phosphate pH 7.0 expand Show data source
λex 428 nm; λem 540 nm in H2O expand Show data source
Storage Condition
2-8°C, Desiccate, Store Under Nitrogen expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥85% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H9Li2N5O9S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155267 external link
Dilithium Salt A highly fluorescent dye. Useful in marking nerve cells.
Sigma Aldrich - L0259 external link
Application
A highly fluorescent dye, useful in marking nerve cells.
包装
25, 100, 250 mg in glass bottle
Sigma Aldrich - 861502 external link
Packaging
10, 25 mg in glass bottle
Application
Highly fluorescent dye for marking nerve cells. The dye spreads rapidly through the injected cell and binds effectively to tissue by a variety of fixatives.1
Sigma Aldrich - 62642 external link
Application
A highly fluorescent dye, useful in marking nerve cells.
Other Notes
Highly fluorescent dye for staining neurons. Can be bound to tissue by conventional aldehyde-containing biological fixatives1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stewart, W., Cell, 14: 741, (1978).
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PATENTS

PATENTS

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INTERNET

INTERNET

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