3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid

C30H32N4O6S — CID 130264024

About 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid

3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 130264024) has the molecular formula C30H32N4O6S and a molecular weight of 576.68 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
• PubChem CID: 130264024
• Molecular Formula: C30H32N4O6S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
• SMILES: CCCOc1cccc2cc(NC(=O)c3ccc(/N=N/c4cc(OCCCS(=O)(=O)O)c(N)cc4C)cc3)ccc12
• InChI: InChI=1S/C30H32N4O6S/c1-3-14-39-28-7-4-6-22-18-24(12-13-25(22)28)32-30(35)21-8-10-23(11-9-21)33-34-27-19-29(26(31)17-20(27)2)40-15-5-16-41(36,37)38/h4,6-13,17-19H,3,5,14-16,31H2,1-2H3,(H,32,35)(H,36,37,38)/b34-33+
• InChIKey: KVLPPGRGCUDJTM-JEIPZWNWSA-N
• XLogP: 6.84
• TPSA: 152.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid (CID 130264024) is 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid is CCCOc1cccc2cc(NC(=O)c3ccc(/N=N/c4cc(OCCCS(=O)(=O)O)c(N)cc4C)cc3)ccc12.

What is the InChIKey of 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid?

The InChIKey is KVLPPGRGCUDJTM-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H32N4O6S/c1-3-14-39-28-7-4-6-22-18-24(12-13-25(22)28)32-30(35)21-8-10-23(11-9-21)33-34-27-19-29(26(31)17-20(27)2)40-15-5-16-41(36,37)38/h4,6-13,17-19H,3,5,14-16,31H2,1-2H3,(H,32,35)(H,36,37,38)/b34-33+.

What are the key properties of 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid?

3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 576.68 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 130264024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).