2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C28H26N6O21S6 — CID 158603659

IUPAC2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=c1c(/N=N/c2cc(SOOO)ccc2S(=O)(=O)O)c(O)c(=NNc2ccc(S(=O)(=O)CCOSOOO)cc2)c(=O)c1=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C28H26N6O21S6/c35-26-23(32-29-16-1-6-19(7-2-16)58(40,41)13-11-50-57-55-53-39)27(36)25(34-31-21-15-18(56-54-52-38)5-10-22(21)60(44,45)46)28(37)24(26)33-30-17-3-8-20(9-4-17)59(42,43)14-12-51-61(47,48)49/h1-10,15,29-30,36,38-39H,11-14H2,(H,44,45,46)(H,47,48,49)/b32-23?,33-24?,34-31+
InChIKeyIAGQSTRWZKAPOK-NFQADCBVSA-N
MW974.94 g/mol
LogP1.30
Rot. Bonds22

About 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 158603659) has the molecular formula C28H26N6O21S6 and a molecular weight of 974.94 g/mol. Its IUPAC name is 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID158603659
Molecular FormulaC28H26N6O21S6
Molecular Weight974.94 g/mol
Exact Mass973.95
IUPAC Name2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=c1c(/N=N/c2cc(SOOO)ccc2S(=O)(=O)O)c(O)c(=NNc2ccc(S(=O)(=O)CCOSOOO)cc2)c(=O)c1=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C28H26N6O21S6/c35-26-23(32-29-16-1-6-19(7-2-16)58(40,41)13-11-50-57-55-53-39)27(36)25(34-31-21-15-18(56-54-52-38)5-10-22(21)60(44,45)46)28(37)24(26)33-30-17-3-8-20(9-4-17)59(42,43)14-12-51-61(47,48)49/h1-10,15,29-30,36,38-39H,11-14H2,(H,44,45,46)(H,47,48,49)/b32-23?,33-24?,34-31+
InChIKeyIAGQSTRWZKAPOK-NFQADCBVSA-N
XLogP1.30
TPSA400.73 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.94
LogP ≤ 51.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid with MolForge

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Related Compounds

2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 173498219
2-[2-[4-hydroxy-2,6-dioxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]cyclohex-3-en-1-ylidene]hydrazinyl]-5-methoxybenzenesulfonic acid
CID 173465657
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
4-amino-5-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)-6-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136660482
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
CID 165363230
5-amino-4-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135991141
5-amino-4-hydroxy-3-[[4-[[4-[2-[5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylamino]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 136510751
4-amino-5-hydroxy-3-[[4-[[4-[(2Z)-2-[(5E)-5-[(4-nitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfamoyl]phenyl]diazenyl]-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135991185
2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 135961689
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59668426

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 158603659) is 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is O=c1c(/N=N/c2cc(SOOO)ccc2S(=O)(=O)O)c(O)c(=NNc2ccc(S(=O)(=O)CCOSOOO)cc2)c(=O)c1=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is IAGQSTRWZKAPOK-NFQADCBVSA-N. The full InChI is InChI=1S/C28H26N6O21S6/c35-26-23(32-29-16-1-6-19(7-2-16)58(40,41)13-11-50-57-55-53-39)27(36)25(34-31-21-15-18(56-54-52-38)5-10-22(21)60(44,45)46)28(37)24(26)33-30-17-3-8-20(9-4-17)59(42,43)14-12-51-61(47,48)49/h1-10,15,29-30,36,38-39H,11-14H2,(H,44,45,46)(H,47,48,49)/b32-23?,33-24?,34-31+.
What are the key properties of 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 974.94 g/mol, XLogP of 1.30, 22 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 158603659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).