5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C44H61N5O8S3 — CID 165053786

About 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 165053786) has the molecular formula C44H61N5O8S3 and a molecular weight of 884.20 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 165053786
• Molecular Formula: C44H61N5O8S3
• Molecular Weight: 884.20 g/mol
• Exact Mass: 883.37
• IUPAC Name: 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: CC(C)(C)CC(C)(C)CCCS(=O)(=O)c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCCC(C)(C)CC(C)(C)C)cc4)c(O)c3c2N)cc1
• InChI: InChI=1S/C44H61N5O8S3/c1-41(2,3)28-43(7,8)23-11-25-58(51,52)33-18-14-31(15-19-33)46-48-35-22-13-30-27-36(60(55,56)57)39(40(50)37(30)38(35)45)49-47-32-16-20-34(21-17-32)59(53,54)26-12-24-44(9,10)29-42(4,5)6/h13-22,27,50H,11-12,23-26,28-29,45H2,1-10H3,(H,55,56,57)/b48-46+,49-47+
• InChIKey: OZNHPMJQKLCRPB-ROHDNENLSA-N
• XLogP: 12.24
• TPSA: 218.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.20
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
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 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 165053786) is 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is CC(C)(C)CC(C)(C)CCCS(=O)(=O)c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCCC(C)(C)CC(C)(C)C)cc4)c(O)c3c2N)cc1.

What is the InChIKey of 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is OZNHPMJQKLCRPB-ROHDNENLSA-N. The full InChI is InChI=1S/C44H61N5O8S3/c1-41(2,3)28-43(7,8)23-11-25-58(51,52)33-18-14-31(15-19-33)46-48-35-22-13-30-27-36(60(55,56)57)39(40(50)37(30)38(35)45)49-47-32-16-20-34(21-17-32)59(53,54)26-12-24-44(9,10)29-42(4,5)6/h13-22,27,50H,11-12,23-26,28-29,45H2,1-10H3,(H,55,56,57)/b48-46+,49-47+.

What are the key properties of 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 884.20 g/mol, XLogP of 12.24, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-3,6-bis[[4-(4,4,6,6-tetramethylheptylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 165053786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).