4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate

C24H19N6O13S4- — CID 136599977

About 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate

4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate (PubChem CID 136599977) has the molecular formula C24H19N6O13S4- and a molecular weight of 727.71 g/mol. Its IUPAC name is 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate.

Molecular Properties

• Compound Name: 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate
• PubChem CID: 136599977
• Molecular Formula: C24H19N6O13S4-
• Molecular Weight: 727.71 g/mol
• Exact Mass: 726.99
• IUPAC Name: 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)[O-])cc4S(=O)(=O)O)c(N)ccc3c2O)c1
• InChI: InChI=1S/C24H20N6O13S4/c1-11(31)26-12-2-7-19(45(35,36)37)18(8-12)28-30-23-21(47(41,42)43)10-15-14(24(23)32)4-5-16(25)22(15)29-27-17-6-3-13(44(33)34)9-20(17)46(38,39)40/h2-10,32H,25H2,1H3,(H,26,31)(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-1/b29-27+,30-28+
• InChIKey: MNMPYOIJHWWNPF-QAVVBOBSSA-M
• XLogP: 3.89
• TPSA: 328.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate?

The IUPAC name of 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate (CID 136599977) is 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate.

What is the SMILES notation for 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate?

The canonical SMILES for 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate is CC(=O)Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)[O-])cc4S(=O)(=O)O)c(N)ccc3c2O)c1.

What is the InChIKey of 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate?

The InChIKey is MNMPYOIJHWWNPF-QAVVBOBSSA-M. The full InChI is InChI=1S/C24H20N6O13S4/c1-11(31)26-12-2-7-19(45(35,36)37)18(8-12)28-30-23-21(47(41,42)43)10-15-14(24(23)32)4-5-16(25)22(15)29-27-17-6-3-13(44(33)34)9-20(17)46(38,39)40/h2-10,32H,25H2,1H3,(H,26,31)(H,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-1/b29-27+,30-28+.

What are the key properties of 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate?

4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate has a molecular weight of 727.71 g/mol, XLogP of 3.89, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(5-acetamido-2-sulfophenyl)diazenyl]-2-amino-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfobenzenesulfinate is sourced from PubChem (CID 136599977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).