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

C38H34N8O18S3 — CID 135995261

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

2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid (PubChem CID 135995261) has the molecular formula C38H34N8O18S3 and a molecular weight of 986.93 g/mol. Its IUPAC name is 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
• PubChem CID: 135995261
• Molecular Formula: C38H34N8O18S3
• Molecular Weight: 986.93 g/mol
• Exact Mass: 986.12
• IUPAC Name: 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(-n5nc(C)c(/N=N/c6ccc(S(=O)(=O)O)cc6C(=O)O)c5O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C38H34N8O18S3/c1-19-34(43-39-26-8-5-23(65(53,54)55)16-25(26)38(51)52)37(50)46(45-19)21-3-6-24-20(13-21)14-33(67(59,60)61)35(36(24)49)44-42-29-18-30(63-11-9-47)28(17-31(29)64-12-10-48)41-40-27-7-4-22(62-2)15-32(27)66(56,57)58/h3-8,13-18,47-50H,9-12H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b41-40+,43-39+,44-42+
• InChIKey: NIYUJSKPHNZWQM-BPZQIHDBSA-N
• XLogP: 6.18
• TPSA: 401.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.93
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid?

The IUPAC name of 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid (CID 135995261) is 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid.

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

The canonical SMILES for 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4cc(-n5nc(C)c(/N=N/c6ccc(S(=O)(=O)O)cc6C(=O)O)c5O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

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

The InChIKey is NIYUJSKPHNZWQM-BPZQIHDBSA-N. The full InChI is InChI=1S/C38H34N8O18S3/c1-19-34(43-39-26-8-5-23(65(53,54)55)16-25(26)38(51)52)37(50)46(45-19)21-3-6-24-20(13-21)14-33(67(59,60)61)35(36(24)49)44-42-29-18-30(63-11-9-47)28(17-31(29)64-12-10-48)41-40-27-7-4-22(62-2)15-32(27)66(56,57)58/h3-8,13-18,47-50H,9-12H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b41-40+,43-39+,44-42+.

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

2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 986.93 g/mol, XLogP of 6.18, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 135995261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).