3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

C36H32N8O12S4 — CID 58165342

About 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 58165342) has the molecular formula C36H32N8O12S4 and a molecular weight of 896.96 g/mol. Its IUPAC name is 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 58165342
• Molecular Formula: C36H32N8O12S4
• Molecular Weight: 896.96 g/mol
• Exact Mass: 896.10
• IUPAC Name: 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)ccc1Cc1nc(Cc2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
• InChI: InChI=1S/C36H32N8O12S4/c1-22-16-26(42-44-28-19-30-29(33(21-28)60(54,55)56)8-5-9-31(30)58(48,49)50)12-10-23(22)17-34-38-35(40-36(39-34)37-14-15-57(45,46)47)18-24-11-13-27(20-32(24)59(51,52)53)43-41-25-6-3-2-4-7-25/h2-13,16,19-21H,14-15,17-18H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,37,38,39,40)/b43-41+,44-42+
• InChIKey: XXYUZROZBPRBAK-CHQNLTHESA-N
• XLogP: 6.39
• TPSA: 317.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.96
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	5
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-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 58165342) is 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)ccc1Cc1nc(Cc2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.

What is the InChIKey of 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is XXYUZROZBPRBAK-CHQNLTHESA-N. The full InChI is InChI=1S/C36H32N8O12S4/c1-22-16-26(42-44-28-19-30-29(33(21-28)60(54,55)56)8-5-9-31(30)58(48,49)50)12-10-23(22)17-34-38-35(40-36(39-34)37-14-15-57(45,46)47)18-24-11-13-27(20-32(24)59(51,52)53)43-41-25-6-3-2-4-7-25/h2-13,16,19-21H,14-15,17-18H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,37,38,39,40)/b43-41+,44-42+.

What are the key properties of 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 896.96 g/mol, XLogP of 6.39, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methyl-4-[[4-[(4-phenyldiazenyl-2-sulfophenyl)methyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]phenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 58165342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).