1-{[(9Z,18Z,26Z,35Z)-12,21,30-tris(pyridin-1-ium-1-ylmethyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaen-3-yl]methyl}pyridin-1-ium tetrachloride

• ChemBase ID: 130874
• Molecular Formular: C56H40Cl4CuN12
• Molecular Mass: 1086.3552
• Monoisotopic Mass: 1083.15489756
• SMILES: c1cc[n+](cc1)Cc1cccc2c1c1N=C3N=C(N=c4c5cccc(c5c5=NC6=NC(=Nc2n1[Cu]n45)c1c6cccc1C[n+]1ccccc1)C[n+]1ccccc1)c1c3cccc1C[n+]1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
• Canonical SMILES: c1cc[n+](cc1)Cc1cccc2c1C1=NC2=Nc2c3c(cccc3c3n2[Cu]n2c(=N1)c1cccc(c1c2=NC1=NC(=N3)c2c1cccc2C[n+]1ccccc1)C[n+]1ccccc1)C[n+]1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C56H40N12.4ClH.Cu/c1-5-25-65(26-6-1)33-37-17-13-21-41-45(37)53-57-49(41)62-54-47-39(35-67-29-9-3-10-30-67)19-15-23-43(47)51(59-54)64-56-48-40(36-68-31-11-4-12-32-68)20-16-24-44(48)52(60-56)63-55-46-38(34-66-27-7-2-8-28-66)18-14-22-42(46)50(58-55)61-53;;;;;/h1-32H,33-36H2;4*1H;/q+2;;;;;+2/p-4
• InChIKey: IOKSHENIFUDXSR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9Z,18Z,26Z,35Z)-12,21,30-tris(pyridin-1-ium-1-ylmethyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaen-3-yl]methyl}pyridin-1-ium tetrachloride
• IUPAC Traditional name: 1-{[(9Z,18Z,26Z,35Z)-12,21,30-tris(pyridin-1-ium-1-ylmethyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29(34),30,32,35-nonadecaen-3-yl]methyl}pyridin-1-ium tetrachloride
• Synonyms: A,B,C,D-tetrakis(Pyridiniomethyl) Cu(II) phthalocyanine chloride; Alcian Blue-tetrakis(methylpyridinium) chloride

Database IDs

• CAS Number: 123439-83-8
• PubChem SID: 162225152
• PubChem CID: 71308348

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -6.334697
• LogD (pH = 7.4): -6.334697
• Log P: -6.334697
• Molar Refractivity: 271.3972 cm^3
• Polarizability: 107.30323 Å^3
• Polar Surface Area: 102.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, ~90%

DETAILS

Sigma Aldrich - A4045

Linkage
This dye is similar in structure and properties to Alcian Blue 8GX, with pyridiniomethyl substituents in each ring instead of amidinothiomethyl groups.
包装
25 g in glass bottle