7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C30H25N7O12S2 — CID 136650932

About 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 136650932) has the molecular formula C30H25N7O12S2 and a molecular weight of 739.70 g/mol. Its IUPAC name is 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
• PubChem CID: 136650932
• Molecular Formula: C30H25N7O12S2
• Molecular Weight: 739.70 g/mol
• Exact Mass: 739.10
• IUPAC Name: 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
• SMILES: Cc1cc(NC(=O)c2ccc(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)cc2)c(OCCO)cc1/N=N/c1ccc2cc(SOOO)cc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C30H25N7O12S2/c1-15-10-23(31-27(39)16-2-5-18(6-3-16)34-37-26-28(40)32-30(42)33-29(26)41)24(47-9-8-38)14-22(15)36-35-19-7-4-17-11-20(50-49-48-43)13-25(21(17)12-19)51(44,45)46/h2-7,10-14,38,43H,8-9H2,1H3,(H,31,39)(H,44,45,46)(H3,32,33,40,41,42)/b36-35+,37-34+
• InChIKey: FRMLRGFMOLLAIY-IALZAULJSA-N
• XLogP: 5.36
• TPSA: 287.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	739.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The IUPAC name of 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 136650932) is 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The canonical SMILES for 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is Cc1cc(NC(=O)c2ccc(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)cc2)c(OCCO)cc1/N=N/c1ccc2cc(SOOO)cc(S(=O)(=O)O)c2c1.

What is the InChIKey of 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

The InChIKey is FRMLRGFMOLLAIY-IALZAULJSA-N. The full InChI is InChI=1S/C30H25N7O12S2/c1-15-10-23(31-27(39)16-2-5-18(6-3-16)34-37-26-28(40)32-30(42)33-29(26)41)24(47-9-8-38)14-22(15)36-35-19-7-4-17-11-20(50-49-48-43)13-25(21(17)12-19)51(44,45)46/h2-7,10-14,38,43H,8-9H2,1H3,(H,31,39)(H,44,45,46)(H3,32,33,40,41,42)/b36-35+,37-34+.

What are the key properties of 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?

7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 739.70 g/mol, XLogP of 5.36, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]benzoyl]amino]-5-(2-hydroxyethoxy)-2-methylphenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 136650932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).