4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C28H28N4O8S2 — CID 155428891

About 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 155428891) has the molecular formula C28H28N4O8S2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• PubChem CID: 155428891
• Molecular Formula: C28H28N4O8S2
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.13
• IUPAC Name: 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
• SMILES: CCCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)cc1C
• InChI: InChI=1S/C28H28N4O8S2/c1-4-5-25(33)30-20-9-6-17(12-15(20)2)18-7-10-21(16(3)13-18)31-32-22-11-8-19-23(41(35,36)37)14-24(42(38,39)40)27(29)26(19)28(22)34/h6-14,34H,4-5,29H2,1-3H3,(H,30,33)(H,35,36,37)(H,38,39,40)/b32-31+
• InChIKey: QMEVATLEBDWDKN-QNEJGDQOSA-N
• XLogP: 6.06
• TPSA: 208.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The IUPAC name of 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 155428891) is 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The canonical SMILES for 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is CCCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)cc1C.

What is the InChIKey of 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

The InChIKey is QMEVATLEBDWDKN-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H28N4O8S2/c1-4-5-25(33)30-20-9-6-17(12-15(20)2)18-7-10-21(16(3)13-18)31-32-22-11-8-19-23(41(35,36)37)14-24(42(38,39)40)27(29)26(19)28(22)34/h6-14,34H,4-5,29H2,1-3H3,(H,30,33)(H,35,36,37)(H,38,39,40)/b32-31+.

What are the key properties of 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?

4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 612.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 155428891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).