4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid

C48H45N7O10S — CID 137194689

About 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid

4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid (PubChem CID 137194689) has the molecular formula C48H45N7O10S and a molecular weight of 911.99 g/mol. Its IUPAC name is 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid
• PubChem CID: 137194689
• Molecular Formula: C48H45N7O10S
• Molecular Weight: 911.99 g/mol
• Exact Mass: 911.29
• IUPAC Name: 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid
• SMILES: CCOc1cc(/N=N/c2ccc3cc(/N=N/c4ccc(O)cc4)ccc3c2O)c(OCC)cc1/N=N/c1ccc(C(=O)Nc2ccc3cccc(OCCCCS(=O)(=O)O)c3c2)cc1OC
• InChI: InChI=1S/C48H45N7O10S/c1-4-63-45-29-42(55-53-40-22-12-31-25-35(17-20-37(31)47(40)57)51-50-33-15-18-36(56)19-16-33)46(64-5-2)28-41(45)54-52-39-21-13-32(26-44(39)62-3)48(58)49-34-14-11-30-9-8-10-43(38(30)27-34)65-23-6-7-24-66(59,60)61/h8-22,25-29,56-57H,4-7,23-24H2,1-3H3,(H,49,58)(H,59,60,61)/b51-50+,54-52+,55-53+
• InChIKey: YZIBHYCYNIHEAD-MVXUZIMESA-N
• XLogP: 12.76
• TPSA: 235.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.99
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	4
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid?

The IUPAC name of 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid (CID 137194689) is 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid.

What is the SMILES notation for 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid?

The canonical SMILES for 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid is CCOc1cc(/N=N/c2ccc3cc(/N=N/c4ccc(O)cc4)ccc3c2O)c(OCC)cc1/N=N/c1ccc(C(=O)Nc2ccc3cccc(OCCCCS(=O)(=O)O)c3c2)cc1OC.

What is the InChIKey of 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid?

The InChIKey is YZIBHYCYNIHEAD-MVXUZIMESA-N. The full InChI is InChI=1S/C48H45N7O10S/c1-4-63-45-29-42(55-53-40-22-12-31-25-35(17-20-37(31)47(40)57)51-50-33-15-18-36(56)19-16-33)46(64-5-2)28-41(45)54-52-39-21-13-32(26-44(39)62-3)48(58)49-34-14-11-30-9-8-10-43(38(30)27-34)65-23-6-7-24-66(59,60)61/h8-22,25-29,56-57H,4-7,23-24H2,1-3H3,(H,49,58)(H,59,60,61)/b51-50+,54-52+,55-53+.

What are the key properties of 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid?

4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid has a molecular weight of 911.99 g/mol, XLogP of 12.76, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid is sourced from PubChem (CID 137194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).