7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C29H25N5O13S4 — CID 135965419

About 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 135965419) has the molecular formula C29H25N5O13S4 and a molecular weight of 779.81 g/mol. Its IUPAC name is 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 135965419
• Molecular Formula: C29H25N5O13S4
• Molecular Weight: 779.81 g/mol
• Exact Mass: 779.03
• IUPAC Name: 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NS(C)(=O)=O)ccc2c1O
• InChI: InChI=1S/C29H25N5O13S4/c1-15-8-24(32-33-28-27(51(44,45)46)11-17-9-19(34-48(3,36)37)6-7-21(17)29(28)35)25(47-2)14-23(15)31-30-18-5-4-16-10-20(49(38,39)40)13-26(22(16)12-18)50(41,42)43/h4-14,34-35H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)/b31-30+,33-32+
• InChIKey: PLQGMLRVHWPANP-CJQWSLHQSA-N
• XLogP: 5.96
• TPSA: 288.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
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 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 135965419) is 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

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

The canonical SMILES for 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NS(C)(=O)=O)ccc2c1O.

What is the InChIKey of 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is PLQGMLRVHWPANP-CJQWSLHQSA-N. The full InChI is InChI=1S/C29H25N5O13S4/c1-15-8-24(32-33-28-27(51(44,45)46)11-17-9-19(34-48(3,36)37)6-7-21(17)29(28)35)25(47-2)14-23(15)31-30-18-5-4-16-10-20(49(38,39)40)13-26(22(16)12-18)50(41,42)43/h4-14,34-35H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)/b31-30+,33-32+.

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

7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 779.81 g/mol, XLogP of 5.96, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 135965419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).