3,12,21,30-tetramethyl-3,9,12,18,21,27,30,36,37,39,40,41-dodecaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,12,21,30-tetraium tetramethyl sulfate

• ChemBase ID: 158526
• Molecular Formular: C36H42CuN12O16S4
• Molecular Mass: 1090.59548
• Monoisotopic Mass: 1089.10205482
• SMILES: C[n+]1cccc2c1c1Nc3[nH]c(Nc4c5ccc[n+](c5c5n4[Cu]n1c2Nc1[nH]c(N5)c2c1[n+](ccc2)C)C)c1c3ccc[n+]1C.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-]
• Canonical SMILES: C[n+]1cccc2c1c1Nc3n4[Cu]n5c(Nc2[nH]1)c1[n+](C)cccc1c5Nc1[nH]c(Nc4c2c3ccc[n+]2C)c2ccc[n+](c12)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-]
• InChI: InChI=1S/C32H26N12.4CH4O4S.Cu/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2;4*1-5-6(2,3)4;/h5-16H,1-4H3,(H2-2,33,34,35,36,37,38,39,40);4*1H3,(H,2,3,4);/q-2;;;;;+2
• InChIKey: LOJGSLJCDHFMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,12,21,30-tetramethyl-3,9,12,18,21,27,30,36,37,39,40,41-dodecaaza-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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,12,21,30-tetraium tetramethyl sulfate
• IUPAC Traditional name: 3,12,21,30-tetramethyl-3,9,12,18,21,27,30,36,37,39,40,41-dodecaaza-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-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,12,21,30-tetraium tetrakis(methyl sulfate(1-))
• Synonyms: Copper-2(3)-9(10)-16(17)-23(24)-tetramethyl-2(3)-9(10)-16(17)-23-(24)-tetra-azoniaphthaloeyanine tetrakis (methanosulfate); Cupromeronic Blue™

Database IDs

• CAS Number: 81207-55-8
• PubChem SID: 162252662
• PubChem CID: 71312655

CALCULATED PROPERTIES

• Acid pKa: 9.550988
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): -12.30673
• LogD (pH = 7.4): -12.309386
• Log P: -12.306697
• Molar Refractivity: 167.0486 cm^3
• Polarizability: 70.74836 Å^3
• Polar Surface Area: 120.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Mol. Weight: mol wt 1084.5
• Empirical Formula (Hill Notation): C36H36CuN12O16S4

DETAILS

Sigma Aldrich - C1234

Biochem/physiol Actions
Intense blue cationic dye developed specifically for electron microscopic localization and characterization of proteoglycans and sulfated glycosaminoglycans.
Other Notes
Cupromeronic Blue consists of several isomers, depending on whether the quaternized groups are cis or trans across the planar macrocycle. Preparations are assumed to contain all possible isomers.
Legal Information
Cupromeronic Blue is a trademark of Prof. J.E. Scott