[4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid

C26H25N5O13S4 — CID 147848492

About [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid

[4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid (PubChem CID 147848492) has the molecular formula C26H25N5O13S4 and a molecular weight of 743.78 g/mol. Its IUPAC name is [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid
• PubChem CID: 147848492
• Molecular Formula: C26H25N5O13S4
• Molecular Weight: 743.78 g/mol
• Exact Mass: 743.03
• IUPAC Name: [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid
• SMILES: COS(=O)(=O)c1cc(/N=N/c2ccc(CS(=O)(=O)O)cc2)ccc1/N=N/c1c(CS(=O)(=O)O)cc2c(S(=O)(=O)OC)c(N)ccc2c1O
• InChI: InChI=1S/C26H25N5O13S4/c1-43-47(39,40)23-12-18(29-28-17-5-3-15(4-6-17)13-45(33,34)35)7-10-22(23)30-31-24-16(14-46(36,37)38)11-20-19(25(24)32)8-9-21(27)26(20)48(41,42)44-2/h3-12,32H,13-14,27H2,1-2H3,(H,33,34,35)(H,36,37,38)/b29-28+,31-30+
• InChIKey: HUIYSYMMEBJELU-DUJDKOHPSA-N
• XLogP: 4.40
• TPSA: 291.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.78
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid?

The IUPAC name of [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid (CID 147848492) is [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid.

What is the SMILES notation for [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid?

The canonical SMILES for [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid is COS(=O)(=O)c1cc(/N=N/c2ccc(CS(=O)(=O)O)cc2)ccc1/N=N/c1c(CS(=O)(=O)O)cc2c(S(=O)(=O)OC)c(N)ccc2c1O.

What is the InChIKey of [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid?

The InChIKey is HUIYSYMMEBJELU-DUJDKOHPSA-N. The full InChI is InChI=1S/C26H25N5O13S4/c1-43-47(39,40)23-12-18(29-28-17-5-3-15(4-6-17)13-45(33,34)35)7-10-22(23)30-31-24-16(14-46(36,37)38)11-20-19(25(24)32)8-9-21(27)26(20)48(41,42)44-2/h3-12,32H,13-14,27H2,1-2H3,(H,33,34,35)(H,36,37,38)/b29-28+,31-30+.

What are the key properties of [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid?

[4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid has a molecular weight of 743.78 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[6-amino-1-hydroxy-5-methoxysulfonyl-3-(sulfomethyl)naphthalen-2-yl]diazenyl]-3-methoxysulfonylphenyl]diazenyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 147848492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).