4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate

C21H15ClCuN6O15S5 — CID 161302548

IUPAC4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate
SMILESO.O=S(=O)(O)OOC#CSc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(SO)n4)c3c2O)c(O)c1.[Cu]
InChIInChI=1S/C21H13ClN6O14S5.Cu.H2O/c22-19-24-20(26-21(25-19)44-32)23-13-8-11(46(33,34)35)5-9-6-15(45-41-40-31)17(18(30)16(9)13)28-27-12-2-1-10(7-14(12)29)43-4-3-39-42-47(36,37)38;;/h1-2,5-8,29-32H,(H,33,34,35)(H,36,37,38)(H,23,24,25,26);;1H2/b28-27+;;
InChIKeyWZOCKCVBDHLREV-JZYARHMISA-N
MW850.71 g/mol
LogP4.42
Rot. Bonds12

About 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate

4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate (PubChem CID 161302548) has the molecular formula C21H15ClCuN6O15S5 and a molecular weight of 850.71 g/mol. Its IUPAC name is 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate.

Molecular Properties

Compound Name4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate
PubChem CID161302548
Molecular FormulaC21H15ClCuN6O15S5
Molecular Weight850.71 g/mol
Exact Mass848.82
IUPAC Name4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate
SMILESO.O=S(=O)(O)OOC#CSc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(SO)n4)c3c2O)c(O)c1.[Cu]
InChIInChI=1S/C21H13ClN6O14S5.Cu.H2O/c22-19-24-20(26-21(25-19)44-32)23-13-8-11(46(33,34)35)5-9-6-15(45-41-40-31)17(18(30)16(9)13)28-27-12-2-1-10(7-14(12)29)43-4-3-39-42-47(36,37)38;;/h1-2,5-8,29-32H,(H,33,34,35)(H,36,37,38)(H,23,24,25,26);;1H2/b28-27+;;
InChIKeyWZOCKCVBDHLREV-JZYARHMISA-N
XLogP4.42
TPSA333.50 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.71
LogP ≤ 54.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate with MolForge

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Related Compounds

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 159938851
[4-chloro-6-[[4-[[4-[[2-sulfo-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanylformic acid;dihydrate
CID 158506136
2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[4-[2-(trioxidanylsulfonothioyl)acetyl]phenyl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]sulfanyl]acetic acid;hydrate
CID 159058863
2-[[8-[[4-[4-[[4-[[7-[[2-carboxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-(trioxidanylsulfanyl)benzoic acid
CID 20681732
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939
5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743544
tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135980098
2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612259
4-amino-5-hydroxy-6-[[2-methoxy-5-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-3-[[4-[2-(methylamino)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
CID 158952296
5-[[4-chloro-6-[2-[[4-chloro-6-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)-7-[[1-(trioxidanylsulfanyl)-6-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]naphthalen-2-yl]diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 89318533
5-[[8-[[4-[3-carboxy-4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid;5-[[8-[[4-[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 162099308
5-[[8-[[4-[4-[[4-[[4-[[7-[(3,5-dicarboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]phenyl]carbamoyl]anilino]-6-methyl-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58743535

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate?
The IUPAC name of 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate (CID 161302548) is 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate.
What is the SMILES notation for 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate?
The canonical SMILES for 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate is O.O=S(=O)(O)OOC#CSc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(SO)n4)c3c2O)c(O)c1.[Cu].
What is the InChIKey of 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate?
The InChIKey is WZOCKCVBDHLREV-JZYARHMISA-N. The full InChI is InChI=1S/C21H13ClN6O14S5.Cu.H2O/c22-19-24-20(26-21(25-19)44-32)23-13-8-11(46(33,34)35)5-9-6-15(45-41-40-31)17(18(30)16(9)13)28-27-12-2-1-10(7-14(12)29)43-4-3-39-42-47(36,37)38;;/h1-2,5-8,29-32H,(H,33,34,35)(H,36,37,38)(H,23,24,25,26);;1H2/b28-27+;;.
What are the key properties of 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate?
4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate has a molecular weight of 850.71 g/mol, XLogP of 4.42, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-hydroxysulfanyl-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[2-hydroxy-4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;copper;hydrate is sourced from PubChem (CID 161302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).