sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid

C34H27N5NaO10S2+ — CID 135422070

About sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid

sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135422070) has the molecular formula C34H27N5NaO10S2+ and a molecular weight of 752.74 g/mol. Its IUPAC name is sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135422070
• Molecular Formula: C34H27N5NaO10S2+
• Molecular Weight: 752.74 g/mol
• Exact Mass: 752.11
• IUPAC Name: sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.[Na+]
• InChI: InChI=1S/C34H27N5O10S2.Na/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);/q;+1/b38-36+,39-37+
• InChIKey: IPDNIRMEXLMZEL-UPLBNUMFSA-N
• XLogP: 5.00
• TPSA: 243.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.74
LogP ≤ 5	5.00
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': '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 sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135422070) is sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O.[Na+].

What is the InChIKey of sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is IPDNIRMEXLMZEL-UPLBNUMFSA-N. The full InChI is InChI=1S/C34H27N5O10S2.Na/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);/q;+1/b38-36+,39-37+;.

What are the key properties of sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid?

sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 752.74 g/mol, XLogP of 5.00, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135422070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).