1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid

C38H32N8O20S3 — CID 136628243

About 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid

1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid (PubChem CID 136628243) has the molecular formula C38H32N8O20S3 and a molecular weight of 1016.91 g/mol. Its IUPAC name is 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid
• PubChem CID: 136628243
• Molecular Formula: C38H32N8O20S3
• Molecular Weight: 1016.91 g/mol
• Exact Mass: 1016.09
• IUPAC Name: 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(-n5nc(C(=O)O)c(/N=N/c6ccc(S(=O)(=O)O)cc6C(=O)O)c5O)cccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C38H32N8O20S3/c1-64-18-5-7-24(30(13-18)68(58,59)60)40-41-25-16-29(66-12-10-48)26(17-28(25)65-11-9-47)42-43-32-31(69(61,62)63)15-21-20(35(32)49)3-2-4-27(21)46-36(50)33(34(45-46)38(53)54)44-39-23-8-6-19(67(55,56)57)14-22(23)37(51)52/h2-8,13-17,47-50H,9-12H2,1H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b41-40+,43-42+,44-39+
• InChIKey: BBWRHJKVGUOQBS-XLOLOKAYSA-N
• XLogP: 5.57
• TPSA: 438.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid?

The IUPAC name of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid (CID 136628243) is 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid?

The canonical SMILES for 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(-n5nc(C(=O)O)c(/N=N/c6ccc(S(=O)(=O)O)cc6C(=O)O)c5O)cccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid?

The InChIKey is BBWRHJKVGUOQBS-XLOLOKAYSA-N. The full InChI is InChI=1S/C38H32N8O20S3/c1-64-18-5-7-24(30(13-18)68(58,59)60)40-41-25-16-29(66-12-10-48)26(17-28(25)65-11-9-47)42-43-32-31(69(61,62)63)15-21-20(35(32)49)3-2-4-27(21)46-36(50)33(34(45-46)38(53)54)44-39-23-8-6-19(67(55,56)57)14-22(23)37(51)52/h2-8,13-17,47-50H,9-12H2,1H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b41-40+,43-42+,44-39+.

What are the key properties of 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid?

1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid has a molecular weight of 1016.91 g/mol, XLogP of 5.57, 19 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid is sourced from PubChem (CID 136628243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).