dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate

C38H20Cu2N8Na3O14S2+ — CID 170840346

IUPACdicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate
SMILESCc1[n-]n(-c2ccc3c(/N=N/c4c([O-])cc(/N=N/c5ccc([O-])c(C(=O)[O-])c5)c5cc(S(=O)(=O)O)ccc45)c([O-])cc(S(=O)(=O)O)c3c2)c(=O)c1/N=N/c1ccccc1C(=O)[O-].[Cu+2].[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H26N8O14S2.2Cu.3Na/c1-17-33(42-40-27-5-3-2-4-23(27)37(51)52)36(50)46(45-17)19-7-9-22-25(13-19)32(62(58,59)60)16-31(49)35(22)44-43-34-21-10-8-20(61(55,56)57)14-24(21)28(15-30(34)48)41-39-18-6-11-29(47)26(12-18)38(53)54;;;;;/h2-16H,1H3,(H8,39,40,41,42,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60);;;;;/q;2*+2;3*+1/p-6
InChIKeyIBFPDGDWCIHQHJ-UHFFFAOYSA-H
MW1072.82 g/mol
LogP-5.90
Rot. Bonds11

About dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate

dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate (PubChem CID 170840346) has the molecular formula C38H20Cu2N8Na3O14S2+ and a molecular weight of 1072.82 g/mol. Its IUPAC name is dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate.

Molecular Properties

Compound Namedicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate
PubChem CID170840346
Molecular FormulaC38H20Cu2N8Na3O14S2+
Molecular Weight1072.82 g/mol
Exact Mass1070.88
IUPAC Namedicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate
SMILESCc1[n-]n(-c2ccc3c(/N=N/c4c([O-])cc(/N=N/c5ccc([O-])c(C(=O)[O-])c5)c5cc(S(=O)(=O)O)ccc45)c([O-])cc(S(=O)(=O)O)c3c2)c(=O)c1/N=N/c1ccccc1C(=O)[O-].[Cu+2].[Cu+2].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H26N8O14S2.2Cu.3Na/c1-17-33(42-40-27-5-3-2-4-23(27)37(51)52)36(50)46(45-17)19-7-9-22-25(13-19)32(62(58,59)60)16-31(49)35(22)44-43-34-21-10-8-20(61(55,56)57)14-24(21)28(15-30(34)48)41-39-18-6-11-29(47)26(12-18)38(53)54;;;;;/h2-16H,1H3,(H8,39,40,41,42,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60);;;;;/q;2*+2;3*+1/p-6
InChIKeyIBFPDGDWCIHQHJ-UHFFFAOYSA-H
XLogP-5.90
TPSA368.44 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.82
LogP ≤ 5-5.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
CID 170847012
sodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate
CID 165362646
chromium(3+);hydron;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]benzoate;3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate
CID 165360802
sodium;chromium(3+);4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)pyrazol-2-id-4-yl]diazenyl]-3-oxidonaphthalene-1-sulfonate;trihydrate
CID 165360778
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
sodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-sulfamoylphenolate;1-[(2-oxido-5-sulfamoylphenyl)diazenyl]naphthalen-2-olate
CID 165360700
bis(2-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-2-id-4-yl]diazenyl]-4-methylsulfonylphenolate);cobalt(3+)
CID 164940728
carbanide;chromium(4+);2-methyl-3-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate;hydroxide
CID 164940712
2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 3017853
copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
CID 165361173
copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate
CID 165361118
sodium;chromium(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate;hydroxide;dihydrate
CID 165360775

Frequently Asked Questions

What is the IUPAC name of dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate?
The IUPAC name of dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate (CID 170840346) is dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate.
What is the SMILES notation for dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate?
The canonical SMILES for dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate is Cc1[n-]n(-c2ccc3c(/N=N/c4c([O-])cc(/N=N/c5ccc([O-])c(C(=O)[O-])c5)c5cc(S(=O)(=O)O)ccc45)c([O-])cc(S(=O)(=O)O)c3c2)c(=O)c1/N=N/c1ccccc1C(=O)[O-].[Cu+2].[Cu+2].[Na+].[Na+].[Na+].
What is the InChIKey of dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate?
The InChIKey is IBFPDGDWCIHQHJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C38H26N8O14S2.2Cu.3Na/c1-17-33(42-40-27-5-3-2-4-23(27)37(51)52)36(50)46(45-17)19-7-9-22-25(13-19)32(62(58,59)60)16-31(49)35(22)44-43-34-21-10-8-20(61(55,56)57)14-24(21)28(15-30(34)48)41-39-18-6-11-29(47)26(12-18)38(53)54;;;;;/h2-16H,1H3,(H8,39,40,41,42,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60);;;;;/q;2*+2;3*+1/p-6.
What are the key properties of dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate?
dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate has a molecular weight of 1072.82 g/mol, XLogP of -5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;trisodium;5-[[4-[[6-[4-[(2-carboxylatophenyl)diazenyl]-3-methyl-5-oxopyrazol-2-id-1-yl]-2-oxido-4-sulfonaphthalen-1-yl]diazenyl]-3-oxido-7-sulfonaphthalen-1-yl]diazenyl]-2-oxidobenzoate is sourced from PubChem (CID 170840346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).