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

C29H28N6O25S7 — CID 173465657

About 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

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 (PubChem CID 173465657) has the molecular formula C29H28N6O25S7 and a molecular weight of 1085.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 173465657
• Molecular Formula: C29H28N6O25S7
• Molecular Weight: 1085.03 g/mol
• Exact Mass: 1083.91
• IUPAC Name: 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
• SMILES: COc1ccc(NN=c2c(=O)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c(O)c(=NNc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2=O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C29H28N6O25S7/c1-56-15-2-5-18(21(12-15)64(44,45)46)30-33-24-27(36)25(34-31-19-6-3-16(13-22(19)65(47,48)49)62(40,41)10-8-57-61-60-59-39)29(38)26(28(24)37)35-32-20-7-4-17(14-23(20)66(50,51)52)63(42,43)11-9-58-67(53,54)55/h2-7,12-14,30,32,38-39H,8-11H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b33-24?,34-31+,35-26?
• InChIKey: VUTCKVXYZQNRSZ-ZRLUHDSSSA-N
• XLogP: -0.62
• TPSA: 480.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.03
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(NN=c2c(=O)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c(O)c(=NNc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2=O)c(S(=O)(=O)O)c1.

What is the InChIKey of 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?

The InChIKey is VUTCKVXYZQNRSZ-ZRLUHDSSSA-N. The full InChI is InChI=1S/C29H28N6O25S7/c1-56-15-2-5-18(21(12-15)64(44,45)46)30-33-24-27(36)25(34-31-19-6-3-16(13-22(19)65(47,48)49)62(40,41)10-8-57-61-60-59-39)29(38)26(28(24)37)35-32-20-7-4-17(14-23(20)66(50,51)52)63(42,43)11-9-58-67(53,54)55/h2-7,12-14,30,32,38-39H,8-11H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b33-24?,34-31+,35-26?.

What are the key properties of 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?

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 has a molecular weight of 1085.03 g/mol, XLogP of -0.62, 22 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 173465657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).