2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C32H26N8O6S2 — CID 160978939

About 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 160978939) has the molecular formula C32H26N8O6S2 and a molecular weight of 682.74 g/mol. Its IUPAC name is 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 160978939
• Molecular Formula: C32H26N8O6S2
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.14
• IUPAC Name: 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4c(N)c(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)c(N)c2ccccc2c1S(=O)(=O)O
• InChI: InChI=1S/C32H26N8O6S2/c33-25-21-5-1-3-7-23(21)31(47(41,42)43)27(35)29(25)39-37-19-13-9-17(10-14-19)18-11-15-20(16-12-18)38-40-30-26(34)22-6-2-4-8-24(22)32(28(30)36)48(44,45)46/h1-16H,33-36H2,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+
• InChIKey: SZGGXBPEYOFLOP-HVMBLDELSA-N
• XLogP: 7.31
• TPSA: 262.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 160978939) is 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4c(N)c(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)c(N)c2ccccc2c1S(=O)(=O)O.

What is the InChIKey of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is SZGGXBPEYOFLOP-HVMBLDELSA-N. The full InChI is InChI=1S/C32H26N8O6S2/c33-25-21-5-1-3-7-23(21)31(47(41,42)43)27(35)29(25)39-37-19-13-9-17(10-14-19)18-11-15-20(16-12-18)38-40-30-26(34)22-6-2-4-8-24(22)32(28(30)36)48(44,45)46/h1-16H,33-36H2,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+.

What are the key properties of 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 682.74 g/mol, XLogP of 7.31, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-3-[[4-[4-[(1,3-diamino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 160978939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).