Copper phthalocyaninetetrasulfonic acid, 2-(dimethylamino)ethanol salt

HCID 129626331

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Basic information

CAS: 90130-10-2
Standard SMILES: CN(C)CCO.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)-c1cc(S(=O)(=O)[O-])ccc1-3)c1ccc(S(=O)(=O)[O-])cc21.[Cu+2].[H+].[H+].[H+].[H+]
InChIKey: KKHHBDMOISXIAX-UHFFFAOYSA-N
Molecular formula: C36H27CuN9O13S4
Average molar mass: 985.5 g/mol
Monoisotopic mass: 983.990714

Overview

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Names & identifiers

Preferred name: Copper phthalocyaninetetrasulfonic acid, 2-(dimethylamino)ethanol salt
IUPAC: copper;2-(dimethylamino)ethanol;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,34-tetrasulfonate;hydron

Names & synonyms

90130-10-2Copper phthalocyaninetetrasulfonic acid, 2-(dimethylamino)ethanol saltCopper phthalocyaninetetrasulfonic acid, 2-(dimethylamino)ethanol salt (1:4)

Database identifiers

CAS: 90130-10-2
PubChem CID: 129626331

Properties

Computed structural properties

Topological polar surface area: 362 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 18
Rotatable bonds: 2
Heavy atoms: 63
Formal charge: 0
Complexity: 2,320

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