2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C44H34N12O31S8 — CID 158952069

About 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 158952069) has the molecular formula C44H34N12O31S8 and a molecular weight of 1483.34 g/mol. Its IUPAC name is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 158952069
• Molecular Formula: C44H34N12O31S8
• Molecular Weight: 1483.34 g/mol
• Exact Mass: 1481.92
• IUPAC Name: 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: C/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4cc(SOOO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O.Cc1cc(/N=N/c2c(C(=O)O)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(S(=O)(=O)O)cc1SOOO
• InChI: InChI=1S/C27H20N8O19S5.C17H14N4O12S3/c1-29-33-24-20(58(47,48)49)8-12-11(25(24)36)3-5-15(27(12)59(50,51)52)31-32-16-9-18(56(41,42)43)13-7-17(55-54-53-40)23(26(37)21(13)22(16)28)34-30-14-4-2-10(35(38)39)6-19(14)57(44,45)46;1-8-6-11(13(36(29,30)31)7-12(8)34-33-32-25)18-19-14-15(17(23)24)20-21(16(14)22)9-2-4-10(5-3-9)35(26,27)28/h2-9,36-37,40H,28H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);2-7,20,25H,1H3,(H,23,24)(H,26,27,28)(H,29,30,31)/b32-31+,33-29+,34-30+;19-18+
• InChIKey: ZZMRCUPGYCKOKH-DXAQQKIFSA-N
• XLogP: 8.36
• TPSA: 687.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.34
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 158952069) is 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is C/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)c4cc(SOOO)c(/N=N/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)c(O)c4c3N)ccc2c1O.Cc1cc(/N=N/c2c(C(=O)O)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)c(S(=O)(=O)O)cc1SOOO.

What is the InChIKey of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The InChIKey is ZZMRCUPGYCKOKH-DXAQQKIFSA-N. The full InChI is InChI=1S/C27H20N8O19S5.C17H14N4O12S3/c1-29-33-24-20(58(47,48)49)8-12-11(25(24)36)3-5-15(27(12)59(50,51)52)31-32-16-9-18(56(41,42)43)13-7-17(55-54-53-40)23(26(37)21(13)22(16)28)34-30-14-4-2-10(35(38)39)6-19(14)57(44,45)46;1-8-6-11(13(36(29,30)31)7-12(8)34-33-32-25)18-19-14-15(17(23)24)20-21(16(14)22)9-2-4-10(5-3-9)35(26,27)28/h2-9,36-37,40H,28H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);2-7,20,25H,1H3,(H,23,24)(H,26,27,28)(H,29,30,31)/b32-31+,33-29+,34-30+;19-18+.

What are the key properties of 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 1483.34 g/mol, XLogP of 8.36, 22 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 158952069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).