3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid

C50H45N7O18S4 — CID 137492570

About 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid

3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid (PubChem CID 137492570) has the molecular formula C50H45N7O18S4 and a molecular weight of 1160.21 g/mol. Its IUPAC name is 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
• PubChem CID: 137492570
• Molecular Formula: C50H45N7O18S4
• Molecular Weight: 1160.21 g/mol
• Exact Mass: 1159.17
• IUPAC Name: 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
• SMILES: CCOc1cc(/N=N/c2cc(OC)c(/N=N/c3ccc4c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2OC)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccc(OC)cc3)ccc2c1O
• InChI: InChI=1S/C50H45N7O18S4/c1-5-74-46-25-40(53-55-42-27-44(72-3)41(26-45(42)73-4)54-52-32-10-14-36-28(20-32)21-35(78(65,66)67)24-43(36)75-17-6-18-76(59,60)61)39-23-34(77(62,63)64)13-16-38(39)48(46)56-57-49-47(79(68,69)70)22-29-19-31(9-15-37(29)50(49)58)51-30-7-11-33(71-2)12-8-30/h7-16,19-27,51,58H,5-6,17-18H2,1-4H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b54-52+,55-53+,57-56+
• InChIKey: IJMXIQPLZBDULD-MWQBRGCMSA-N
• XLogP: 11.66
• TPSA: 370.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1160.21
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid (CID 137492570) is 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid is CCOc1cc(/N=N/c2cc(OC)c(/N=N/c3ccc4c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2OC)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccc(OC)cc3)ccc2c1O.

What is the InChIKey of 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

The InChIKey is IJMXIQPLZBDULD-MWQBRGCMSA-N. The full InChI is InChI=1S/C50H45N7O18S4/c1-5-74-46-25-40(53-55-42-27-44(72-3)41(26-45(42)73-4)54-52-32-10-14-36-28(20-32)21-35(78(65,66)67)24-43(36)75-17-6-18-76(59,60)61)39-23-34(77(62,63)64)13-16-38(39)48(46)56-57-49-47(79(68,69)70)22-29-19-31(9-15-37(29)50(49)58)51-30-7-11-33(71-2)12-8-30/h7-16,19-27,51,58H,5-6,17-18H2,1-4H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b54-52+,55-53+,57-56+.

What are the key properties of 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid has a molecular weight of 1160.21 g/mol, XLogP of 11.66, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 137492570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).