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Copper(4+),[[N,N',N'',N'''-[(29H,31H-phthalocyanine-C,C,C,C-tetrayl-kN29,kN30,kN31,kN32)tetrakis[methylenethio[(dimethylamino)methylidyne]]]tetrakis[N-methylmethanaminiumato]](2-)]-,chloride (1:4) (33864-99-2)

Identification
Name:Copper(4+),[[N,N',N'',N'''-[(29H,31H-phthalocyanine-C,C,C,C-tetrayl-kN29,kN30,kN31,kN32)tetrakis[methylenethio[(dimethylamino)methylidyne]]]tetrakis[N-methylmethanaminiumato]](2-)]-,chloride (1:4)
Synonyms:Copper(4+),[[N,N',N'',N'''-[29H,31H-phthalocyaninetetrayltetrakis[methylenethio[(dimethylamino)methylidyne]]]tetrakis[N-methylmethanaminiumato]](2-)-N29,N30,N31,N32]-,tetrachloride;Methanaminium,N,N',N'',N'''-[29H,31H-phthalocyaninetetrayltetrakis[methylenethio[(dimethylamino)methylidyne]]]tetrakis[N-methyl-,copper complex;Alcian Blue 8GS;
CAS:33864-99-2
EINECS: 251-705-7
Molecular Formula: C56H68Cl4CuN16S4
Molecular Weight: 1298.8643
InChI: InChI=1/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+4;;;;;/p-4/b57-45-,57-46-,60-47-,60-49-,62-48-,62-50-,64-51-,64-52-;;;;;/rC56H68CuN16S4.4ClH/c1-62(2)53(63(3)4)74-29-33-17-21-37-41(25-33)49-59-47-39-23-19-34(30-75-54(64(5)6)65(7)8)26-42(39)50-60-48-40-24-20-36(32-77-56(68(13)14)69(15)16)28-44(40)52-61-51-43-27-35(31-76-55(66(9)10)67(11)12)18-22-38(43)46-58-45(37)70(49)57(71(46)51,72(47)50)73(48)52;;;;/h17-28H,29-32H2,1-16H3;4*1H/q+4;;;;/p-4
Molecular Structure: (C56H68Cl4CuN16S4) Copper(4+),[[N,N',N'',N'''-[29H,31H-phthalocyaninetetrayltetrakis[methylenethio[(dimethylamino)methy...
Properties
Stability:Stable under normal temperatures and pressures.
Water Solubility:moderately soluble
Solubility:moderately soluble
Appearance:powder
Specification:

The Ingrain Blue 1, with the CAS registry number 33864-99-2 and EINECS registry number 278-333-8, is also called ((N,N',N'',N'''-(29H,31H-Phthalocyaninetetrayltetrakis(methylenethio((dimethylamino)methylidyne)))tetrakis(dimethylammoniumato))(2-)-N29,N30,N31,N32)copper(4+) tetrachloride. It is a kind of dark blue powder, and belongs to the following product categories: Dyes and Pigments; Organometallics. The molecular formula of the chemical is C56H68Cl4CuN16S4.

The characteristics of Ingrain Blue 1 are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 16; (3)Rotatable Bond Count 16; (4)Exact Mass 1297.271631; (5)MonoIsotopic Mass 1295.274581; (6)Topological Polar Surface Area 202; (7)Heavy Atom Count 81; (8)Formal Charge 0; (9)Complexity 2430; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 6.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and may cause severe burns. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Cu+2].[Cl-].[Cl-].[Cl-].[Cl-].S(/C(=[N+](/C)C)N(C)C)Cc8ccc9c1[n-]c(nc7nc(nc4[n-]c(nc2nc(n1)c3ccc(cc23)CS/C(=[N+](/C)C)N(C)C)c5c4ccc(c5)CS/C(=[N+](/C)C)N(C)C)c6cc(ccc67)CS/C(=[N+](/C)C)N(C)C)c9c8
(2)InChI: InChI=1/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
(3)InChIKey: KDXHLJMVLXJXCW-XBHQNQODAQ

Storage Temperature: Store at RT.
Usage:Hystological stain.
Safety Data
 

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