trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide

C28H28CuN5Na3O18S5-2 — CID 159704994

IUPACtrisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide
SMILESO=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1cccc(/N=N/c2c(NC)ccc3c(O)c(/N=N\c4cc(OC)c(S(=O)(=O)C[CH2-])cc4O)[c-]cc23)c1.[Cu].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H26N5O7S2.Cu.3Na.2H2O4S.O3S/c1-5-41(36,37)18-9-7-8-17(14-18)30-33-27-19-10-13-22(28(35)20(19)11-12-21(27)29-3)31-32-23-15-25(40-4)26(16-24(23)34)42(38,39)6-2;;;;;2*1-5(2,3)4;1-4(2)3/h7-12,14-16,29,34-35H,1-2,5-6H2,3-4H3;;;;;2*(H2,1,2,3,4);/q-3;;3*+1;;;/p-2/b32-31-,33-30+;;;;;;;
InChIKeySACJQPARZGZJGE-DMWBODMMSA-L
MW1015.40 g/mol
LogP-5.84
Rot. Bonds10

About trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide

trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide (PubChem CID 159704994) has the molecular formula C28H28CuN5Na3O18S5-2 and a molecular weight of 1015.40 g/mol. Its IUPAC name is trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide.

Molecular Properties

Compound Nametrisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide
PubChem CID159704994
Molecular FormulaC28H28CuN5Na3O18S5-2
Molecular Weight1015.40 g/mol
Exact Mass1013.90
IUPAC Nametrisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide
SMILESO=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1cccc(/N=N/c2c(NC)ccc3c(O)c(/N=N\c4cc(OC)c(S(=O)(=O)C[CH2-])cc4O)[c-]cc23)c1.[Cu].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H26N5O7S2.Cu.3Na.2H2O4S.O3S/c1-5-41(36,37)18-9-7-8-17(14-18)30-33-27-19-10-13-22(28(35)20(19)11-12-21(27)29-3)31-32-23-15-25(40-4)26(16-24(23)34)42(38,39)6-2;;;;;2*1-5(2,3)4;1-4(2)3/h7-12,14-16,29,34-35H,1-2,5-6H2,3-4H3;;;;;2*(H2,1,2,3,4);/q-3;;3*+1;;;/p-2/b32-31-,33-30+;;;;;;;
InChIKeySACJQPARZGZJGE-DMWBODMMSA-L
XLogP-5.84
TPSA385.51 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.40
LogP ≤ 5-5.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide with MolForge

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Related Compounds

pentasodium;copper;4-ethylsulfonyl-2-[[5-hydroxy-6-[(2-hydroxybenzene-5-id-1-yl)diazenyl]-2-(sulfonatomethylamino)-7H-naphthalen-7-id-1-yl]diazenyl]benzenesulfonate;hydrogen sulfate;bis(sulfur trioxide)
CID 158827105
trisodium;copper;3-ethylsulfonyl-8-hydroxy-7-[[1-hydroxy-6-(methylamino)-5-[(2-methylphenyl)diazenyl]-3H-naphthalen-3-id-2-yl]diazenyl]naphthalene-1-sulfonate;hydrogen sulfate;sulfur trioxide
CID 159796159
6-(ethylamino)-5-[(4-ethylsulfonyl-2,5-dimethoxyphenyl)diazenyl]-2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]naphthalen-1-ol
CID 136985428
tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
CID 172537042
4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136652758
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
CID 170841644
CID 170841644
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136985463
8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
CID 136985499
5-amino-6-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-[(3-ethylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 158774030
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445

Frequently Asked Questions

What is the IUPAC name of trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide?
The IUPAC name of trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide (CID 159704994) is trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide.
What is the SMILES notation for trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide?
The canonical SMILES for trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide is O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1cccc(/N=N/c2c(NC)ccc3c(O)c(/N=N\c4cc(OC)c(S(=O)(=O)C[CH2-])cc4O)[c-]cc23)c1.[Cu].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide?
The InChIKey is SACJQPARZGZJGE-DMWBODMMSA-L. The full InChI is InChI=1S/C28H26N5O7S2.Cu.3Na.2H2O4S.O3S/c1-5-41(36,37)18-9-7-8-17(14-18)30-33-27-19-10-13-22(28(35)20(19)11-12-21(27)29-3)31-32-23-15-25(40-4)26(16-24(23)34)42(38,39)6-2;;;;;2*1-5(2,3)4;1-4(2)3/h7-12,14-16,29,34-35H,1-2,5-6H2,3-4H3;;;;;2*(H2,1,2,3,4);/q-3;;3*+1;;;/p-2/b32-31-,33-30+;;;;;;;.
What are the key properties of trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide?
trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide has a molecular weight of 1015.40 g/mol, XLogP of -5.84, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;copper;2-[(4-ethylsulfonyl-2-hydroxy-5-methoxyphenyl)diazenyl]-5-[(3-ethylsulfonylphenyl)diazenyl]-6-(methylamino)-3H-naphthalen-3-id-1-ol;hydrogen sulfate;sulfur trioxide is sourced from PubChem (CID 159704994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).