hexasodium 4-hydroxy-7-({[5-hydroxy-7-sulfonato-6-(2-{2-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-2-yl]carbamoyl}amino)-3-(2-{2-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

• ChemBase ID: 156770
• Molecular Formular: C45H26N10Na6O21S6
• Molecular Mass: 1373.07096
• Monoisotopic Mass: 1371.89843959
• SMILES: c1c(ccc(c1)S(=O)(=O)[O-])/N=N/c1cc(c(cc1)/N=N/c1c(c2c(cc1S(=O)(=O)[O-])cc(cc2)NC(=O)Nc1cc2c(c(c(c(c2)S(=O)(=O)[O-])/N=N/c2c(cc(cc2)/N=N/c2ccc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])O)cc1)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6
• InChIKey: YIQKLZYTHXTDDT-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium 4-hydroxy-7-({[5-hydroxy-7-sulfonato-6-(2-{2-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-2-yl]carbamoyl}amino)-3-(2-{2-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• IUPAC Traditional name: hexasodium 4-hydroxy-7-({[5-hydroxy-7-sulfonato-6-(2-{2-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalen-2-yl]carbamoyl}amino)-3-(2-{2-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• Synonyms: Sirius Red; Direct Red 80

Database IDs

• CAS Number: 2610-10-8
• EC Number: 220-027-3
• MDL Number: MFCD00054389
• Beilstein Number: 8185575
• PubChem SID: 24866989; 24862536; 162250907
• PubChem CID: 22845908
• Color Index Number: 35780

CALCULATED PROPERTIES

• Acid pKa: -3.5831902
• H Acceptors: 29
• H Donor: 4
• LogD (pH = 5.5): -5.0588994
• LogD (pH = 7.4): -5.0592303
• Log P: 9.199493
• Molar Refractivity: 297.1958 cm^3
• Polarizability: 112.76658 Å^3
• Polar Surface Area: 523.67 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 528 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy
• Compostion: Dye content, 25%
• Empirical Formula (Hill Notation): C45H26N10Na6O21S6

DETAILS

Sigma Aldrich - 43665

Other Notes
Stain used to demonstrate collagenous septa (picrosirius red technique)1,2,3

Sigma Aldrich - 365548

Application
Cardiac muscle stain
Packaging
5, 25 g in glass bottle