5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C29H21N5O7S — CID 136609200

About 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 136609200) has the molecular formula C29H21N5O7S and a molecular weight of 583.58 g/mol. Its IUPAC name is 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 136609200
• Molecular Formula: C29H21N5O7S
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.12
• IUPAC Name: 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Nc1ccc2c(c1)C(=O)/C(=N\Nc1ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc1)C(S(=O)(=O)O)=C2
• InChI: InChI=1S/C29H21N5O7S/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38/h1-15,32,35H,30H2,(H,37,38)(H,39,40,41)/b33-31+,34-27-
• InChIKey: PTNKNLDLZKWLQB-XDJBPYLBSA-N
• XLogP: 5.65
• TPSA: 204.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 136609200) is 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1ccc2c(c1)C(=O)/C(=N\Nc1ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc1)C(S(=O)(=O)O)=C2.

What is the InChIKey of 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is PTNKNLDLZKWLQB-XDJBPYLBSA-N. The full InChI is InChI=1S/C29H21N5O7S/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38/h1-15,32,35H,30H2,(H,37,38)(H,39,40,41)/b33-31+,34-27-.

What are the key properties of 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 583.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(2E)-2-(7-amino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136609200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).