7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

C33H25ClN10O10S3 — CID 89179363

About 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid

7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 89179363) has the molecular formula C33H25ClN10O10S3 and a molecular weight of 853.28 g/mol. Its IUPAC name is 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
• PubChem CID: 89179363
• Molecular Formula: C33H25ClN10O10S3
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.06
• IUPAC Name: 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
• SMILES: CNC(=O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cc4)cc3)n2)c1
• InChI: InChI=1S/C33H25ClN10O10S3/c1-35-30(45)18-3-2-4-23(13-18)37-33-39-31(34)38-32(40-33)36-19-5-7-20(8-6-19)41-42-21-9-11-22(12-10-21)43-44-24-14-26-27(28(15-24)56(49,50)51)16-25(55(46,47)48)17-29(26)57(52,53)54/h2-17H,1H3,(H,35,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,36,37,38,39,40)/b42-41+,44-43+
• InChIKey: PUCHHGHYIVSIGL-PSLWYDSHSA-N
• XLogP: 7.10
• TPSA: 304.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The IUPAC name of 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid (CID 89179363) is 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The canonical SMILES for 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is CNC(=O)c1cccc(Nc2nc(Cl)nc(Nc3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)cc4)cc3)n2)c1.

What is the InChIKey of 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

The InChIKey is PUCHHGHYIVSIGL-PSLWYDSHSA-N. The full InChI is InChI=1S/C33H25ClN10O10S3/c1-35-30(45)18-3-2-4-23(13-18)37-33-39-31(34)38-32(40-33)36-19-5-7-20(8-6-19)41-42-21-9-11-22(12-10-21)43-44-24-14-26-27(28(15-24)56(49,50)51)16-25(55(46,47)48)17-29(26)57(52,53)54/h2-17H,1H3,(H,35,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,36,37,38,39,40)/b42-41+,44-43+.

What are the key properties of 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid?

7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 853.28 g/mol, XLogP of 7.10, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 89179363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).