8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid

C51H46N8O10S2 — CID 140963128

About 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid

8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 140963128) has the molecular formula C51H46N8O10S2 and a molecular weight of 995.11 g/mol. Its IUPAC name is 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 140963128
• Molecular Formula: C51H46N8O10S2
• Molecular Weight: 995.11 g/mol
• Exact Mass: 994.28
• IUPAC Name: 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: CCCOc1ccc(/N=N/c2cc(OCCCCS(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2C)c2ccccc12
• InChI: InChI=1S/C51H46N8O10S2/c1-3-24-68-48-23-22-43(38-8-4-5-9-40(38)48)54-58-46-30-49(69-25-6-7-26-70(62,63)64)47(27-31(46)2)59-55-42-20-21-44(41-29-36(71(65,66)67)16-18-39(41)42)56-57-45-19-12-33-28-35(15-17-37(33)50(45)60)53-51(61)32-10-13-34(52)14-11-32/h4-5,8-23,27-30,60H,3,6-7,24-26,52H2,1-2H3,(H,53,61)(H,62,63,64)(H,65,66,67)/b57-56+,58-54+,59-55+
• InChIKey: HGWNDBYTPUTIFY-MFKPLVKWSA-N
• XLogP: 13.32
• TPSA: 276.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.11
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 140963128) is 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid is CCCOc1ccc(/N=N/c2cc(OCCCCS(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)c4cc(S(=O)(=O)O)ccc34)cc2C)c2ccccc12.

What is the InChIKey of 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is HGWNDBYTPUTIFY-MFKPLVKWSA-N. The full InChI is InChI=1S/C51H46N8O10S2/c1-3-24-68-48-23-22-43(38-8-4-5-9-40(38)48)54-58-46-30-49(69-25-6-7-26-70(62,63)64)47(27-31(46)2)59-55-42-20-21-44(41-29-36(71(65,66)67)16-18-39(41)42)56-57-45-19-12-33-28-35(15-17-37(33)50(45)60)53-51(61)32-10-13-34(52)14-11-32/h4-5,8-23,27-30,60H,3,6-7,24-26,52H2,1-2H3,(H,53,61)(H,62,63,64)(H,65,66,67)/b57-56+,58-54+,59-55+.

What are the key properties of 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid?

8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 995.11 g/mol, XLogP of 13.32, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 140963128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).