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

C30H25CuN5Na3O14S4- — CID 159796159

IUPACtrisodium;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
SMILESO=S(=O)([O-])O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1cc(S(=O)(=O)[O-])c2c(O)c(/N=N\c3[c-]cc4c(/N=N/c5ccccc5C)c(NC)ccc4c3O)ccc2c1.[Cu].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H25N5O7S2.Cu.3Na.H2O4S.O3S/c1-4-43(38,39)19-15-18-9-12-25(30(37)27(18)26(16-19)44(40,41)42)34-33-24-14-10-20-21(29(24)36)11-13-23(31-3)28(20)35-32-22-8-6-5-7-17(22)2;;;;;1-5(2,3)4;1-4(2)3/h5-13,15-16,31,36-37H,1,4H2,2-3H3,(H,40,41,42);;;;;(H2,1,2,3,4);/q-2;;3*+1;;/p-2/b34-33-,35-32+;;;;;;
InChIKeyGOIQJCMOSBMDTF-WVNHFHKZSA-L
MW940.33 g/mol
LogP-4.09
Rot. Bonds8

About 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

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 (PubChem CID 159796159) has the molecular formula C30H25CuN5Na3O14S4- and a molecular weight of 940.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrisodium;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
PubChem CID159796159
Molecular FormulaC30H25CuN5Na3O14S4-
Molecular Weight940.33 g/mol
Exact Mass938.93
IUPAC Nametrisodium;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
SMILESO=S(=O)([O-])O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1cc(S(=O)(=O)[O-])c2c(O)c(/N=N\c3[c-]cc4c(/N=N/c5ccccc5C)c(NC)ccc4c3O)ccc2c1.[Cu].[Na+].[Na+].[Na+]
InChIInChI=1S/C30H25N5O7S2.Cu.3Na.H2O4S.O3S/c1-4-43(38,39)19-15-18-9-12-25(30(37)27(18)26(16-19)44(40,41)42)34-33-24-14-10-20-21(29(24)36)11-13-23(31-3)28(20)35-32-22-8-6-5-7-17(22)2;;;;;1-5(2,3)4;1-4(2)3/h5-13,15-16,31,36-37H,1,4H2,2-3H3,(H,40,41,42);;;;;(H2,1,2,3,4);/q-2;;3*+1;;/p-2/b34-33-,35-32+;;;;;;
InChIKeyGOIQJCMOSBMDTF-WVNHFHKZSA-L
XLogP-4.09
TPSA321.91 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.33
LogP ≤ 5-4.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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;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 with MolForge

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Related Compounds

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
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
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
CID 59012407
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonate;hydrogen sulfate
CID 59012388
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
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
CID 160673317
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
4-amino-3-[[3-[[4-chloro-6-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
CID 160509361
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
CID 59012424
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)([O-])O.O=S(=O)=O.[CH2-]CS(=O)(=O)c1cc(S(=O)(=O)[O-])c2c(O)c(/N=N\c3[c-]cc4c(/N=N/c5ccccc5C)c(NC)ccc4c3O)ccc2c1.[Cu].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is GOIQJCMOSBMDTF-WVNHFHKZSA-L. The full InChI is InChI=1S/C30H25N5O7S2.Cu.3Na.H2O4S.O3S/c1-4-43(38,39)19-15-18-9-12-25(30(37)27(18)26(16-19)44(40,41)42)34-33-24-14-10-20-21(29(24)36)11-13-23(31-3)28(20)35-32-22-8-6-5-7-17(22)2;;;;;1-5(2,3)4;1-4(2)3/h5-13,15-16,31,36-37H,1,4H2,2-3H3,(H,40,41,42);;;;;(H2,1,2,3,4);/q-2;;3*+1;;/p-2/b34-33-,35-32+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 940.33 g/mol, XLogP of -4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159796159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).