4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

C44H36N10O18S3 — CID 135982242

About 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 135982242) has the molecular formula C44H36N10O18S3 and a molecular weight of 1089.02 g/mol. Its IUPAC name is 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
• PubChem CID: 135982242
• Molecular Formula: C44H36N10O18S3
• Molecular Weight: 1089.02 g/mol
• Exact Mass: 1088.14
• IUPAC Name: 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(ccc5[nH]c(-c6ccc(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)cc6)nc54)c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C44H36N10O18S3/c1-70-25-8-12-29(35(18-25)74(64,65)66)48-49-31-20-34(72-17-15-56)32(21-33(31)71-16-14-55)50-51-38-36(75(67,68)69)19-28-27(41(38)57)11-13-30-37(28)46-42(45-30)22-2-4-23(5-3-22)47-52-39-40(44(59)60)53-54(43(39)58)24-6-9-26(10-7-24)73(61,62)63/h2-13,18-21,39,55-57H,14-17H2,1H3,(H,45,46)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b49-48+,51-50+,52-47+
• InChIKey: YIAKSZZTMOIXLZ-YXJQFODZSA-N
• XLogP: 6.35
• TPSA: 424.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1089.02
LogP ≤ 5	6.35
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': 'het_5_A(7)', '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 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?

The IUPAC name of 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (CID 135982242) is 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

What is the SMILES notation for 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?

The canonical SMILES for 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(S(=O)(=O)O)cc4c(ccc5[nH]c(-c6ccc(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)cc6)nc54)c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?

The InChIKey is YIAKSZZTMOIXLZ-YXJQFODZSA-N. The full InChI is InChI=1S/C44H36N10O18S3/c1-70-25-8-12-29(35(18-25)74(64,65)66)48-49-31-20-34(72-17-15-56)32(21-33(31)71-16-14-55)50-51-38-36(75(67,68)69)19-28-27(41(38)57)11-13-30-37(28)46-42(45-30)22-2-4-23(5-3-22)47-52-39-40(44(59)60)53-54(43(39)58)24-6-9-26(10-7-24)73(61,62)63/h2-13,18-21,39,55-57H,14-17H2,1H3,(H,45,46)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b49-48+,51-50+,52-47+.

What are the key properties of 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?

4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 1089.02 g/mol, XLogP of 6.35, 19 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 135982242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).