3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid

C27H23N5O3S — CID 88888503

About 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid

3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid (PubChem CID 88888503) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid
• PubChem CID: 88888503
• Molecular Formula: C27H23N5O3S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.15
• IUPAC Name: 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid
• SMILES: Cc1ccc2c(/N=N/c3ccc(NNc4cccc(S(=O)(=O)O)c4)c4ccccc34)ccc(N)c2c1
• InChI: InChI=1S/C27H23N5O3S/c1-17-9-10-22-23(15-17)24(28)11-12-25(22)31-32-27-14-13-26(20-7-2-3-8-21(20)27)30-29-18-5-4-6-19(16-18)36(33,34)35/h2-16,29-30H,28H2,1H3,(H,33,34,35)/b32-31+
• InChIKey: WBZLUEHOQUGLMQ-QNEJGDQOSA-N
• XLogP: 6.98
• TPSA: 129.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid?

The IUPAC name of 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid (CID 88888503) is 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid.

What is the SMILES notation for 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid?

The canonical SMILES for 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid is Cc1ccc2c(/N=N/c3ccc(NNc4cccc(S(=O)(=O)O)c4)c4ccccc34)ccc(N)c2c1.

What is the InChIKey of 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid?

The InChIKey is WBZLUEHOQUGLMQ-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-17-9-10-22-23(15-17)24(28)11-12-25(22)31-32-27-14-13-26(20-7-2-3-8-21(20)27)30-29-18-5-4-6-19(16-18)36(33,34)35/h2-16,29-30H,28H2,1H3,(H,33,34,35)/b32-31+.

What are the key properties of 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid?

3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid has a molecular weight of 497.58 g/mol, XLogP of 6.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 88888503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).