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

C21H17Cl2N7O6S2 — CID 89402252

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

3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 89402252) has the molecular formula C21H17Cl2N7O6S2 and a molecular weight of 598.45 g/mol. Its IUPAC name is 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 89402252
• Molecular Formula: C21H17Cl2N7O6S2
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.01
• IUPAC Name: 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CNc1nc(Cl)nc(N(Cl)c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)n1
• InChI: InChI=1S/C21H17Cl2N7O6S2/c1-11-8-13(30(23)21-26-19(22)25-20(24-2)27-21)6-7-16(11)29-28-12-9-15-14(18(10-12)38(34,35)36)4-3-5-17(15)37(31,32)33/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36)(H,24,25,26,27)/b29-28+
• InChIKey: YEKLFORLOUULAL-ZQHSETAFSA-N
• XLogP: 5.23
• TPSA: 187.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 89402252) is 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is CNc1nc(Cl)nc(N(Cl)c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)n1.

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

The InChIKey is YEKLFORLOUULAL-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H17Cl2N7O6S2/c1-11-8-13(30(23)21-26-19(22)25-20(24-2)27-21)6-7-16(11)29-28-12-9-15-14(18(10-12)38(34,35)36)4-3-5-17(15)37(31,32)33/h3-10H,1-2H3,(H,31,32,33)(H,34,35,36)(H,24,25,26,27)/b29-28+.

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

3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 598.45 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 89402252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).