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

C21H15Cl2N7O10S3 — CID 19734881

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

7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 19734881) has the molecular formula C21H15Cl2N7O10S3 and a molecular weight of 692.50 g/mol. Its IUPAC name is 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 19734881
• Molecular Formula: C21H15Cl2N7O10S3
• Molecular Weight: 692.50 g/mol
• Exact Mass: 690.94
• IUPAC Name: 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• SMILES: CC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C21H15Cl2N7O10S3/c1-9(31)24-15-6-11(25-21-27-19(22)26-20(23)28-21)2-3-14(15)29-30-16-8-13-10(5-18(16)43(38,39)40)4-12(41(32,33)34)7-17(13)42(35,36)37/h2-8H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,25,26,27,28)/b30-29+
• InChIKey: DHMXPKOTHLRUGX-QVIHXGFCSA-N
• XLogP: 4.19
• TPSA: 267.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 19734881) is 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

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

The canonical SMILES for 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is CC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O.

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

The InChIKey is DHMXPKOTHLRUGX-QVIHXGFCSA-N. The full InChI is InChI=1S/C21H15Cl2N7O10S3/c1-9(31)24-15-6-11(25-21-27-19(22)26-20(23)28-21)2-3-14(15)29-30-16-8-13-10(5-18(16)43(38,39)40)4-12(41(32,33)34)7-17(13)42(35,36)37/h2-8H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,25,26,27,28)/b30-29+.

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

7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 692.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 19734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).