3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid

C36H38N8O11S3 — CID 143896693

About 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid

3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid (PubChem CID 143896693) has the molecular formula C36H38N8O11S3 and a molecular weight of 854.95 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
• PubChem CID: 143896693
• Molecular Formula: C36H38N8O11S3
• Molecular Weight: 854.95 g/mol
• Exact Mass: 854.18
• IUPAC Name: 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
• SMILES: CNOc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4cc5ccc(NC)cc5cc4S(=O)(=O)O)cc3C)cc2C)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C36H38N8O11S3/c1-21-14-30(41-44-33-17-24-7-8-26(37-4)16-25(24)18-35(33)57(48,49)50)22(2)13-29(21)40-43-32-15-23(3)31(20-34(32)54-11-6-12-56(45,46)47)42-39-28-10-9-27(55-38-5)19-36(28)58(51,52)53/h7-10,13-20,37-38H,6,11-12H2,1-5H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)/b42-39+,43-40+,44-41+
• InChIKey: GDBQWXQAURLCEQ-IUHJAEDGSA-N
• XLogP: 8.72
• TPSA: 279.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	8.72
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid (CID 143896693) is 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid is CNOc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3cc(C)c(/N=N/c4cc5ccc(NC)cc5cc4S(=O)(=O)O)cc3C)cc2C)c(S(=O)(=O)O)c1.

What is the InChIKey of 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

The InChIKey is GDBQWXQAURLCEQ-IUHJAEDGSA-N. The full InChI is InChI=1S/C36H38N8O11S3/c1-21-14-30(41-44-33-17-24-7-8-26(37-4)16-25(24)18-35(33)57(48,49)50)22(2)13-29(21)40-43-32-15-23(3)31(20-34(32)54-11-6-12-56(45,46)47)42-39-28-10-9-27(55-38-5)19-36(28)58(51,52)53/h7-10,13-20,37-38H,6,11-12H2,1-5H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)/b42-39+,43-40+,44-41+.

What are the key properties of 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid?

3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid has a molecular weight of 854.95 g/mol, XLogP of 8.72, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-dimethyl-4-[[5-methyl-4-[[4-(methylaminooxy)-2-sulfophenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 143896693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).