3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid

C52H46N8O16S4 — CID 137194785

About 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid

3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid (PubChem CID 137194785) has the molecular formula C52H46N8O16S4 and a molecular weight of 1167.25 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
• PubChem CID: 137194785
• Molecular Formula: C52H46N8O16S4
• Molecular Weight: 1167.25 g/mol
• Exact Mass: 1166.19
• IUPAC Name: 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
• SMILES: COc1cc(C(=O)Nc2cc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1C
• InChI: InChI=1S/C52H46N8O16S4/c1-29-19-37(55-58-43-20-31(3)44(21-30(43)2)59-60-50-49(80(72,73)74)26-33-22-36(12-14-39(33)51(50)61)53-35-9-6-5-7-10-35)13-16-41(29)56-57-42-15-11-32(24-47(42)75-4)52(62)54-45-28-40-34(25-48(45)79(69,70)71)23-38(78(66,67)68)27-46(40)76-17-8-18-77(63,64)65/h5-7,9-16,19-28,53,61H,8,17-18H2,1-4H3,(H,54,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b57-56+,58-55+,60-59+
• InChIKey: JIBWFEVDIBJCSY-QWHWXGTRSA-N
• XLogP: 12.27
• TPSA: 371.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.25
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid (CID 137194785) is 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid is COc1cc(C(=O)Nc2cc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)ccc1/N=N/c1ccc(/N=N/c2cc(C)c(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)cc2C)cc1C.

What is the InChIKey of 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

The InChIKey is JIBWFEVDIBJCSY-QWHWXGTRSA-N. The full InChI is InChI=1S/C52H46N8O16S4/c1-29-19-37(55-58-43-20-31(3)44(21-30(43)2)59-60-50-49(80(72,73)74)26-33-22-36(12-14-39(33)51(50)61)53-35-9-6-5-7-10-35)13-16-41(29)56-57-42-15-11-32(24-47(42)75-4)52(62)54-45-28-40-34(25-48(45)79(69,70)71)23-38(78(66,67)68)27-46(40)76-17-8-18-77(63,64)65/h5-7,9-16,19-28,53,61H,8,17-18H2,1-4H3,(H,54,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b57-56+,58-55+,60-59+.

What are the key properties of 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid?

3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid has a molecular weight of 1167.25 g/mol, XLogP of 12.27, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137194785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).