2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid

C45H39N9O6S — CID 136606702

About 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid

2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 136606702) has the molecular formula C45H39N9O6S and a molecular weight of 833.93 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 136606702
• Molecular Formula: C45H39N9O6S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.27
• IUPAC Name: 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid
• SMILES: CCCOc1cc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc5cc(Nc6ccccc6)ccc5c4O)c(OC)c3)cc2C)ccc1/N=N/c1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C45H39N9O6S/c1-4-24-60-43-28-35(18-23-39(43)52-53-40-12-8-9-13-44(40)61(56,57)58)49-50-37-21-16-33(25-29(37)2)47-48-34-17-22-38(42(27-34)59-3)51-54-41-20-14-30-26-32(15-19-36(30)45(41)55)46-31-10-6-5-7-11-31/h5-23,25-28,46,55H,4,24H2,1-3H3,(H,56,57,58)/b48-47+,50-49+,53-52+,54-51+
• InChIKey: YCOXUCBILQXPAX-MVGSFESUSA-N
• XLogP: 14.30
• TPSA: 203.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid (CID 136606702) is 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid is CCCOc1cc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc5cc(Nc6ccccc6)ccc5c4O)c(OC)c3)cc2C)ccc1/N=N/c1ccccc1S(=O)(=O)O.

What is the InChIKey of 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is YCOXUCBILQXPAX-MVGSFESUSA-N. The full InChI is InChI=1S/C45H39N9O6S/c1-4-24-60-43-28-35(18-23-39(43)52-53-40-12-8-9-13-44(40)61(56,57)58)49-50-37-21-16-33(25-29(37)2)47-48-34-17-22-38(42(27-34)59-3)51-54-41-20-14-30-26-32(15-19-36(30)45(41)55)46-31-10-6-5-7-11-31/h5-23,25-28,46,55H,4,24H2,1-3H3,(H,56,57,58)/b48-47+,50-49+,53-52+,54-51+.

What are the key properties of 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid?

2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 833.93 g/mol, XLogP of 14.30, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136606702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).