dipotassium 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: 104260
• Molecular Formular: C13H9K2N5O9S2
• Molecular Mass: 521.56526
• Monoisotopic Mass: 520.91158225
• SMILES: [K+].[K+].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-].[K+].[K+]
• InChI: InChI=1S/C13H11N5O9S2.2K/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: HCWYSCVNSCIZCN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate; dipotassium 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
• IUPAC Traditional name: dipotassium 8-amino-3-[(hydrazinecarbonyl)amino]-2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate; dipotassium 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
• Synonyms: Lucifer Yellow CH dipotassium salt; LUCIFER YELLOW CH

Database IDs

• CAS Number: 71206-95-6
• MDL Number: MFCD00013445
• Beilstein Number: 5224942
• PubChem SID: 162091925; 24896249
• PubChem CID: 12087397

CALCULATED PROPERTIES

• Acid pKa: -2.7883873
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -6.746373
• LogD (pH = 7.4): -6.757912
• Log P: -5.025806
• Molar Refractivity: 95.4937 cm^3
• Polarizability: 37.817455 Å^3
• Polar Surface Area: 244.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: orange powder
• Fluorescence: λex 428 nm; λem 540 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: room temp

Product Information

• Empirical Formula (Hill Notation): C13H9K2N5O9S2

DETAILS

MP Biomedicals - 02155266

Dipotassium Salt A highly fluorescent dye. Useful in marking nerve cells.

Sigma Aldrich - L0144

Features and Benefits
Highly fluorescent dye, useful in marking nerve cells.1
Packaging
25, 100 mg in glass bottle

REFERENCES

• Stewart, W., Cell, 14: 741, (1978).