4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid

C43H37N7O17S4 — CID 137492443

About 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 137492443) has the molecular formula C43H37N7O17S4 and a molecular weight of 1052.07 g/mol. Its IUPAC name is 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
• PubChem CID: 137492443
• Molecular Formula: C43H37N7O17S4
• Molecular Weight: 1052.07 g/mol
• Exact Mass: 1051.11
• IUPAC Name: 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
• SMILES: CCOc1cc(/N=N/c2cc(OC)c(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2OC)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccc(OC)cc3)ccc2c1O
• InChI: InChI=1S/C43H37N7O17S4/c1-5-67-38-20-33(46-48-35-22-36(65-3)34(21-37(35)66-4)47-45-32-15-12-28(69(55,56)57)19-39(32)70(58,59)60)31-18-27(68(52,53)54)11-14-30(31)41(38)49-50-42-40(71(61,62)63)17-23-16-25(8-13-29(23)43(42)51)44-24-6-9-26(64-2)10-7-24/h6-22,44,51H,5H2,1-4H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b47-45+,48-46+,50-49+
• InChIKey: YRQFPZDGFFNXND-UHDVRUGOSA-N
• XLogP: 10.10
• TPSA: 360.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1052.07
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid (CID 137492443) is 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid is CCOc1cc(/N=N/c2cc(OC)c(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2OC)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccc(OC)cc3)ccc2c1O.

What is the InChIKey of 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

The InChIKey is YRQFPZDGFFNXND-UHDVRUGOSA-N. The full InChI is InChI=1S/C43H37N7O17S4/c1-5-67-38-20-33(46-48-35-22-36(65-3)34(21-37(35)66-4)47-45-32-15-12-28(69(55,56)57)19-39(32)70(58,59)60)31-18-27(68(52,53)54)11-14-30(31)41(38)49-50-42-40(71(61,62)63)17-23-16-25(8-13-29(23)43(42)51)44-24-6-9-26(64-2)10-7-24/h6-22,44,51H,5H2,1-4H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b47-45+,48-46+,50-49+.

What are the key properties of 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid?

4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 1052.07 g/mol, XLogP of 10.10, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 137492443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).