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

C27H21ClN8O13S4 — CID 132582656

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

3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 132582656) has the molecular formula C27H21ClN8O13S4 and a molecular weight of 829.23 g/mol. Its IUPAC name is 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 132582656
• Molecular Formula: C27H21ClN8O13S4
• Molecular Weight: 829.23 g/mol
• Exact Mass: 827.98
• IUPAC Name: 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C27H21ClN8O13S4/c1-13(37)29-20-10-14(30-26-32-25(28)33-27(34-26)31-21-12-16(50(38,39)40)6-8-23(21)52(44,45)46)5-7-19(20)36-35-15-9-18-17(24(11-15)53(47,48)49)3-2-4-22(18)51(41,42)43/h2-12H,1H3,(H,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+
• InChIKey: ZPIWBISOIPEELU-ULDVOPSXSA-N
• XLogP: 4.53
• TPSA: 334.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.23
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	7
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 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 132582656) is 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-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-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is CC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)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-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is ZPIWBISOIPEELU-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H21ClN8O13S4/c1-13(37)29-20-10-14(30-26-32-25(28)33-27(34-26)31-21-12-16(50(38,39)40)6-8-23(21)52(44,45)46)5-7-19(20)36-35-15-9-18-17(24(11-15)53(47,48)49)3-2-4-22(18)51(41,42)43/h2-12H,1H3,(H,29,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+.

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

3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 829.23 g/mol, XLogP of 4.53, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 132582656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).