3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid

C48H41N7O17S4 — CID 137492470

About 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid

3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid (PubChem CID 137492470) has the molecular formula C48H41N7O17S4 and a molecular weight of 1116.16 g/mol. Its IUPAC name is 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
• PubChem CID: 137492470
• Molecular Formula: C48H41N7O17S4
• Molecular Weight: 1116.16 g/mol
• Exact Mass: 1115.14
• IUPAC Name: 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
• SMILES: COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c7c6)c6ccc(S(=O)(=O)O)cc56)cc4OC)c(S(=O)(=O)O)cc3c2)cc1
• InChI: InChI=1S/C48H41N7O17S4/c1-69-32-10-7-29(8-11-32)49-30-9-13-35-28(19-30)21-46(76(66,67)68)47(48(35)56)55-54-42-26-44(70-2)41(25-45(42)71-3)53-52-40-16-15-39(36-14-12-33(23-38(36)40)74(60,61)62)51-50-31-6-5-27-20-34(75(63,64)65)24-43(37(27)22-31)72-17-4-18-73(57,58)59/h5-16,19-26,49,56H,4,17-18H2,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b51-50+,53-52+,55-54+
• InChIKey: QHQIRRFTHYBRNL-SGUAZCPMSA-N
• XLogP: 11.26
• TPSA: 360.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.16
LogP ≤ 5	11.26
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': '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-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

The IUPAC name of 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid (CID 137492470) is 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c7c6)c6ccc(S(=O)(=O)O)cc56)cc4OC)c(S(=O)(=O)O)cc3c2)cc1.

What is the InChIKey of 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

The InChIKey is QHQIRRFTHYBRNL-SGUAZCPMSA-N. The full InChI is InChI=1S/C48H41N7O17S4/c1-69-32-10-7-29(8-11-32)49-30-9-13-35-28(19-30)21-46(76(66,67)68)47(48(35)56)55-54-42-26-44(70-2)41(25-45(42)71-3)53-52-40-16-15-39(36-14-12-33(23-38(36)40)74(60,61)62)51-50-31-6-5-27-20-34(75(63,64)65)24-43(37(27)22-31)72-17-4-18-73(57,58)59/h5-16,19-26,49,56H,4,17-18H2,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b51-50+,53-52+,55-54+.

What are the key properties of 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?

3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid has a molecular weight of 1116.16 g/mol, XLogP of 11.26, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 137492470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).