7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C30H31N5O10S — CID 137230759

About 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137230759) has the molecular formula C30H31N5O10S and a molecular weight of 653.67 g/mol. Its IUPAC name is 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 137230759
• Molecular Formula: C30H31N5O10S
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.18
• IUPAC Name: 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(OCCO)cc2OCCO)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(C)=O)ccc2c1O
• InChI: InChI=1S/C30H31N5O10S/c1-17-12-25(26(43-3)16-24(17)33-32-23-7-5-21(44-10-8-36)15-27(23)45-11-9-37)34-35-29-28(46(40,41)42)14-19-13-20(31-18(2)38)4-6-22(19)30(29)39/h4-7,12-16,36-37,39H,8-11H2,1-3H3,(H,31,38)(H,40,41,42)/b33-32+,35-34+
• InChIKey: NTXJDJNWIQLYBL-VPHDGDOJSA-N
• XLogP: 5.64
• TPSA: 221.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137230759) is 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccc(OCCO)cc2OCCO)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(C)=O)ccc2c1O.

What is the InChIKey of 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is NTXJDJNWIQLYBL-VPHDGDOJSA-N. The full InChI is InChI=1S/C30H31N5O10S/c1-17-12-25(26(43-3)16-24(17)33-32-23-7-5-21(44-10-8-36)15-27(23)45-11-9-37)34-35-29-28(46(40,41)42)14-19-13-20(31-18(2)38)4-6-22(19)30(29)39/h4-7,12-16,36-37,39H,8-11H2,1-3H3,(H,31,38)(H,40,41,42)/b33-32+,35-34+.

What are the key properties of 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 653.67 g/mol, XLogP of 5.64, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137230759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).