4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C41H38N8O9S4 — CID 10148143

About 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 10148143) has the molecular formula C41H38N8O9S4 and a molecular weight of 915.07 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 10148143
• Molecular Formula: C41H38N8O9S4
• Molecular Weight: 915.07 g/mol
• Exact Mass: 914.16
• IUPAC Name: 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4NC(=O)CCC(CNC(=O)CS)NC(=O)CS)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C41H38N8O9S4/c42-40-31-7-3-1-5-29(31)35(61(53,54)55)19-33(40)48-46-26-13-9-24(10-14-26)25-11-15-27(16-12-25)47-49-34-20-36(62(56,57)58)30-6-2-4-8-32(30)41(34)45-37(50)18-17-28(44-39(52)23-60)21-43-38(51)22-59/h1-16,19-20,28,59-60H,17-18,21-23,42H2,(H,43,51)(H,44,52)(H,45,50)(H,53,54,55)(H,56,57,58)/b48-46+,49-47+
• InChIKey: NPSDOOSAVNQPBB-ROHDNENLSA-N
• XLogP: 7.75
• TPSA: 271.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.07
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 10148143) is 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4NC(=O)CCC(CNC(=O)CS)NC(=O)CS)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is NPSDOOSAVNQPBB-ROHDNENLSA-N. The full InChI is InChI=1S/C41H38N8O9S4/c42-40-31-7-3-1-5-29(31)35(61(53,54)55)19-33(40)48-46-26-13-9-24(10-14-26)25-11-15-27(16-12-25)47-49-34-20-36(62(56,57)58)30-6-2-4-8-32(30)41(34)45-37(50)18-17-28(44-39(52)23-60)21-43-38(51)22-59/h1-16,19-20,28,59-60H,17-18,21-23,42H2,(H,43,51)(H,44,52)(H,45,50)(H,53,54,55)(H,56,57,58)/b48-46+,49-47+.

What are the key properties of 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 915.07 g/mol, XLogP of 7.75, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[[1-[4,5-bis[(2-sulfanylacetyl)amino]pentanoylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 10148143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).