2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium

C66H81F9N12O18+6 — CID 162014117

IUPAC2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium
SMILESC[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)c(F)c(F)c(O)c1C2=O.C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)cc(F)c(O)c1C2=O.C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H24F4N4O6.C22H25F3N4O6.C22H26F2N4O6/c1-29(2,35)7-5-27-17-9-10(18(14(24)13(17)23)28-6-8-30(3,4)36)20(32)12-11(19(9)31)21(33)15(25)16(26)22(12)34;1-28(2,34)7-5-26-18-13-14(19(17(25)16(18)24)27-6-8-29(3,4)35)22(33)15-12(21(13)32)11(30)9-10(23)20(15)31;1-27(2,33)9-7-25-19-15-16(20(18(24)17(19)23)26-8-10-28(3,4)34)22(32)14-12(30)6-5-11(29)13(14)21(15)31/h35-36H,5-8H2,1-4H3,(H2-2,27,28,31,32,33,34);9,34-35H,5-8H2,1-4H3,(H2-2,26,27,30,31,32,33);5-6,33-34H,7-10H2,1-4H3,(H2-2,25,26,29,30,31,32)/p+6
InChIKeyYYLJGWJQVXQYFB-UHFFFAOYSA-T
MW1501.42 g/mol
LogP6.14
Rot. Bonds24

About 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium

2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium (PubChem CID 162014117) has the molecular formula C66H81F9N12O18+6 and a molecular weight of 1501.42 g/mol. Its IUPAC name is 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium
PubChem CID162014117
Molecular FormulaC66H81F9N12O18+6
Molecular Weight1501.42 g/mol
Exact Mass1500.56
IUPAC Name2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium
SMILESC[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)c(F)c(F)c(O)c1C2=O.C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)cc(F)c(O)c1C2=O.C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H24F4N4O6.C22H25F3N4O6.C22H26F2N4O6/c1-29(2,35)7-5-27-17-9-10(18(14(24)13(17)23)28-6-8-30(3,4)36)20(32)12-11(19(9)31)21(33)15(25)16(26)22(12)34;1-28(2,34)7-5-26-18-13-14(19(17(25)16(18)24)27-6-8-29(3,4)35)22(33)15-12(21(13)32)11(30)9-10(23)20(15)31;1-27(2,33)9-7-25-19-15-16(20(18(24)17(19)23)26-8-10-28(3,4)34)22(32)14-12(30)6-5-11(29)13(14)21(15)31/h35-36H,5-8H2,1-4H3,(H2-2,27,28,31,32,33,34);9,34-35H,5-8H2,1-4H3,(H2-2,26,27,30,31,32,33);5-6,33-34H,7-10H2,1-4H3,(H2-2,25,26,29,30,31,32)/p+6
InChIKeyYYLJGWJQVXQYFB-UHFFFAOYSA-T
XLogP6.14
TPSA417.36 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.42
LogP ≤ 56.14
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium?
The IUPAC name of 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium (CID 162014117) is 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium.
What is the SMILES notation for 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium?
The canonical SMILES for 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium is C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)c(F)c(F)c(O)c1C2=O.C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)cc(F)c(O)c1C2=O.C[N+](C)(O)CCNc1c(F)c(F)c(NCC[N+](C)(C)O)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium?
The InChIKey is YYLJGWJQVXQYFB-UHFFFAOYSA-T. The full InChI is InChI=1S/C22H24F4N4O6.C22H25F3N4O6.C22H26F2N4O6/c1-29(2,35)7-5-27-17-9-10(18(14(24)13(17)23)28-6-8-30(3,4)36)20(32)12-11(19(9)31)21(33)15(25)16(26)22(12)34;1-28(2,34)7-5-26-18-13-14(19(17(25)16(18)24)27-6-8-29(3,4)35)22(33)15-12(21(13)32)11(30)9-10(23)20(15)31;1-27(2,33)9-7-25-19-15-16(20(18(24)17(19)23)26-8-10-28(3,4)34)22(32)14-12(30)6-5-11(29)13(14)21(15)31/h35-36H,5-8H2,1-4H3,(H2-2,27,28,31,32,33,34);9,34-35H,5-8H2,1-4H3,(H2-2,26,27,30,31,32,33);5-6,33-34H,7-10H2,1-4H3,(H2-2,25,26,29,30,31,32)/p+6.
What are the key properties of 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium?
2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium has a molecular weight of 1501.42 g/mol, XLogP of 6.14, 24 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-difluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl-hydroxy-dimethylazanium;hydroxy-dimethyl-[2-[[2,3,6,7-tetrafluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium;hydroxy-dimethyl-[2-[[2,3,6-trifluoro-5,8-dihydroxy-4-[2-[hydroxy(dimethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]azanium is sourced from PubChem (CID 162014117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).