CAS 33864-99-2|[(dimethylamino)({[14,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,...

General Information

Structure

Molecular Formula

C₅₆H₆₈Cl₄CuN₁₆S₄

Molecular Mass

1298.86432

Exact Mass

1295.27457848

Charge

InChI

InChI=1S/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

InChIKey

KDXHLJMVLXJXCW-UHFFFAOYSA-J

Canonic Smiles

CN(C(=[N+](C)C)SCc1ccc2c(c1)c1N=C3N=C(c4c3ccc(c4)CSC(=[N+](C)C)N(C)C)N=c3n4[Cu]n1c2N=C1N=C(c2c1ccc(c2)CSC(=[N+](C)C)N(C)C)N=c4c1c3ccc(c1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-]

Isomeric Smiles

[Cl-].[Cl-].[Cl-].[Cl-].CN(C)C(=[N+](C)C)SCc1cc2c(cc1)c1N=C3N=C(N=c4c5cc(CSC(=[N+](C)C)N(C)C)ccc5c5=NC6=NC(=Nc2n1[Cu]n45)c1ccc(CSC(=[N+](C)C)N(C)C)cc61)c1cc(CSC(=[N+](C)C)N(C)C)ccc31

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0814974

LogD (pH = 7.4)

-2.0814967

Log P

-2.0814967

Molar Refractivity

373.936

Polarizability

129.64282

Polar Surface Area

112.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

[(dimethylamino)({[14,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

IUPAC Traditional name

[(dimethylamino)({[14,22,31-tris({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

Synonyms

ALCIAN BLUE

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID