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

C23H21N7O7S2 — CID 20677974

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

3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 20677974) has the molecular formula C23H21N7O7S2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 20677974
• Molecular Formula: C23H21N7O7S2
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.09
• IUPAC Name: 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CC(=O)Nc1cc(Nc2nc(C)nc(C)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C23H21N7O7S2/c1-12-24-13(2)26-23(25-12)28-15-7-8-19(20(10-15)27-14(3)31)30-29-16-9-18-17(22(11-16)39(35,36)37)5-4-6-21(18)38(32,33)34/h4-11H,1-3H3,(H,27,31)(H,32,33,34)(H,35,36,37)(H,24,25,26,28)/b30-29+
• InChIKey: PARMEZDLTMXRAM-QVIHXGFCSA-N
• XLogP: 4.25
• TPSA: 213.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 20677974) is 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is CC(=O)Nc1cc(Nc2nc(C)nc(C)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.

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

The InChIKey is PARMEZDLTMXRAM-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H21N7O7S2/c1-12-24-13(2)26-23(25-12)28-15-7-8-19(20(10-15)27-14(3)31)30-29-16-9-18-17(22(11-16)39(35,36)37)5-4-6-21(18)38(32,33)34/h4-11H,1-3H3,(H,27,31)(H,32,33,34)(H,35,36,37)(H,24,25,26,28)/b30-29+.

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

3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 571.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 20677974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).