7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

C29H19ClN8O10S2 — CID 170840624

About 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid

7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 170840624) has the molecular formula C29H19ClN8O10S2 and a molecular weight of 739.10 g/mol. Its IUPAC name is 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 170840624
• Molecular Formula: C29H19ClN8O10S2
• Molecular Weight: 739.10 g/mol
• Exact Mass: 738.04
• IUPAC Name: 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=[N+]([O-])c1ccc2c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5nc(Cl)n/c(=N\c6ccccc6)[nH]5)ccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C29H19ClN8O10S2/c30-27-33-28(31-15-4-2-1-3-5-15)35-29(34-27)32-16-6-8-18-14(10-16)11-23(50(46,47)48)25(26(18)40)37-36-24-19-9-7-17(38(41)42)12-20(19)22(13-21(24)39)49(43,44)45/h1-13,39-40H,(H,43,44,45)(H,46,47,48)(H2,31,32,33,34,35)/b37-36+
• InChIKey: GALGIDKQNRVNLR-BSRQYYOTSA-N
• XLogP: 5.97
• TPSA: 283.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	739.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_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 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid (CID 170840624) is 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid is O=[N+]([O-])c1ccc2c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5nc(Cl)n/c(=N\c6ccccc6)[nH]5)ccc4c3O)c(O)cc(S(=O)(=O)O)c2c1.

What is the InChIKey of 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is GALGIDKQNRVNLR-BSRQYYOTSA-N. The full InChI is InChI=1S/C29H19ClN8O10S2/c30-27-33-28(31-15-4-2-1-3-5-15)35-29(34-27)32-16-6-8-18-14(10-16)11-23(50(46,47)48)25(26(18)40)37-36-24-19-9-7-17(38(41)42)12-20(19)22(13-21(24)39)49(43,44)45/h1-13,39-40H,(H,43,44,45)(H,46,47,48)(H2,31,32,33,34,35)/b37-36+.

What are the key properties of 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid?

7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 739.10 g/mol, XLogP of 5.97, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chloro-6-phenylimino-1H-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 170840624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).