2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid

C38H33N9O19S3 — CID 136656877

About 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid

2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid (PubChem CID 136656877) has the molecular formula C38H33N9O19S3 and a molecular weight of 1015.93 g/mol. Its IUPAC name is 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
• PubChem CID: 136656877
• Molecular Formula: C38H33N9O19S3
• Molecular Weight: 1015.93 g/mol
• Exact Mass: 1015.11
• IUPAC Name: 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOOO)cc4cc(-n5[nH]c(C(N)=O)c(/N=N/c6ccc(S(=O)(=O)O)cc6C(=O)O)c5=O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C38H33N9O19S3/c1-62-20-3-6-25(31(14-20)69(59,60)61)41-42-26-16-29(64-11-9-49)27(17-28(26)63-10-8-48)43-44-32-30(67-66-65-55)13-18-12-19(2-5-22(18)35(32)50)47-37(52)34(33(46-47)36(39)51)45-40-24-7-4-21(68(56,57)58)15-23(24)38(53)54/h2-7,12-17,46,48-50,55H,8-11H2,1H3,(H2,39,51)(H,53,54)(H,56,57,58)(H,59,60,61)/b42-41+,44-43+,45-40+
• InChIKey: NOXFVBOACBQDBU-IZFRHSLRSA-N
• XLogP: 5.74
• TPSA: 428.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.93
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid?

The IUPAC name of 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid (CID 136656877) is 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid.

What is the SMILES notation for 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid?

The canonical SMILES for 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOOO)cc4cc(-n5[nH]c(C(N)=O)c(/N=N/c6ccc(S(=O)(=O)O)cc6C(=O)O)c5=O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid?

The InChIKey is NOXFVBOACBQDBU-IZFRHSLRSA-N. The full InChI is InChI=1S/C38H33N9O19S3/c1-62-20-3-6-25(31(14-20)69(59,60)61)41-42-26-16-29(64-11-9-49)27(17-28(26)63-10-8-48)43-44-32-30(67-66-65-55)13-18-12-19(2-5-22(18)35(32)50)47-37(52)34(33(46-47)36(39)51)45-40-24-7-4-21(68(56,57)58)15-23(24)38(53)54/h2-7,12-17,46,48-50,55H,8-11H2,1H3,(H2,39,51)(H,53,54)(H,56,57,58)(H,59,60,61)/b42-41+,44-43+,45-40+.

What are the key properties of 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid?

2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 1015.93 g/mol, XLogP of 5.74, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 136656877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).