methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate

C30H27N5O4S — CID 159186272

About methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate

methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 159186272) has the molecular formula C30H27N5O4S and a molecular weight of 553.64 g/mol. Its IUPAC name is methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate
• PubChem CID: 159186272
• Molecular Formula: C30H27N5O4S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.18
• IUPAC Name: methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate
• SMILES: CCNc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4cccc5ccccc45)c(C)c3)c(S(=O)(=O)OC)cc2c1
• InChI: InChI=1S/C30H27N5O4S/c1-4-31-22-12-14-25-21(17-22)18-28(40(37,38)39-3)29(30(25)36)35-32-23-13-15-26(19(2)16-23)33-34-27-11-7-9-20-8-5-6-10-24(20)27/h5-18,31,36H,4H2,1-3H3/b34-33+,35-32+
• InChIKey: HQVDUXPSZLRHPB-LQTIRQTFSA-N
• XLogP: 8.60
• TPSA: 125.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate?

The IUPAC name of methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate (CID 159186272) is methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate.

What is the SMILES notation for methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate?

The canonical SMILES for methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate is CCNc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4cccc5ccccc45)c(C)c3)c(S(=O)(=O)OC)cc2c1.

What is the InChIKey of methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate?

The InChIKey is HQVDUXPSZLRHPB-LQTIRQTFSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-4-31-22-12-14-25-21(17-22)18-28(40(37,38)39-3)29(30(25)36)35-32-23-13-15-26(19(2)16-23)33-34-27-11-7-9-20-8-5-6-10-24(20)27/h5-18,31,36H,4H2,1-3H3/b34-33+,35-32+.

What are the key properties of methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate?

methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 553.64 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(ethylamino)-4-hydroxy-3-[[3-methyl-4-(naphthalen-1-yldiazenyl)phenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 159186272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).