3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

C25H19ClN6O8S3 — CID 20621160

About 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 20621160) has the molecular formula C25H19ClN6O8S3 and a molecular weight of 663.12 g/mol. Its IUPAC name is 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 20621160
• Molecular Formula: C25H19ClN6O8S3
• Molecular Weight: 663.12 g/mol
• Exact Mass: 662.01
• IUPAC Name: 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CCS(=O)(=O)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c3ccccc23)n1
• InChI: InChI=1S/C25H19ClN6O8S3/c1-2-41(33,34)25-29-23(26)28-24(30-25)27-19-10-11-20(16-7-4-3-6-15(16)19)32-31-14-12-18-17(22(13-14)43(38,39)40)8-5-9-21(18)42(35,36)37/h3-13H,2H2,1H3,(H,35,36,37)(H,38,39,40)(H,27,28,29,30)/b32-31+
• InChIKey: KURKZTVHNRFLMD-QNEJGDQOSA-N
• XLogP: 5.28
• TPSA: 218.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.12
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 20621160) is 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is CCS(=O)(=O)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c3ccccc23)n1.

What is the InChIKey of 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is KURKZTVHNRFLMD-QNEJGDQOSA-N. The full InChI is InChI=1S/C25H19ClN6O8S3/c1-2-41(33,34)25-29-23(26)28-24(30-25)27-19-10-11-20(16-7-4-3-6-15(16)19)32-31-14-12-18-17(22(13-14)43(38,39)40)8-5-9-21(18)42(35,36)37/h3-13H,2H2,1H3,(H,35,36,37)(H,38,39,40)(H,27,28,29,30)/b32-31+.

What are the key properties of 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 663.12 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-chloro-6-ethylsulfonyl-1,3,5-triazin-2-yl)amino]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 20621160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).