3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid

C22H23N5O4S — CID 58203246

IUPAC3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H23N5O4S/c1-16-14-20(23)22(31-12-5-13-32(28,29)30)15-21(16)27-26-19-10-8-18(9-11-19)25-24-17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13,23H2,1H3,(H,28,29,30)/b25-24+,27-26+
InChIKeyCVDOINKIPLXNKD-JQRDNDPDSA-N
MW453.52 g/mol
LogP6.06
Rot. Bonds9

About 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid

3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 58203246) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid
PubChem CID58203246
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C22H23N5O4S/c1-16-14-20(23)22(31-12-5-13-32(28,29)30)15-21(16)27-26-19-10-8-18(9-11-19)25-24-17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13,23H2,1H3,(H,28,29,30)/b25-24+,27-26+
InChIKeyCVDOINKIPLXNKD-JQRDNDPDSA-N
XLogP6.06
TPSA139.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 4-(2-(5-methoxy-4-(2-(4-methoxyphenyl)diazenyl)-2-methylphenyl)diazenyl)-, sodium salt (1:1)
CID 23703979
4-((4-Aminophenyl)azo)-5-methyl-o-anisidine
CID 80382
Acid Orange 156 parent
CID 50218
Benzenesulfonic acid, 4-(2-(4-amino-5-methoxy-2-methylphenyl)diazenyl)-
CID 110172
Benzenesulfonic acid, 4-(2-(4-amino-5-methoxy-2-methylphenyl)diazenyl)-, sodium salt (1:1)
CID 23673642
Ethanol, 2-(4-(2-(4-amino-5-methoxy-2-methylphenyl)diazenyl)phenoxy)-
CID 106116
3-(2-(4-Amino-5-methoxy-2-methylphenyl)diazenyl)benzenesulfonic acid
CID 108857
Benzenesulfonic acid, 5-(2-(4-amino-5-methoxy-2-methylphenyl)diazenyl)-2-methoxy-
CID 113125
CID 170845155
CID 170845155
N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide
CID 2174358
4-[[4-[(4-Amino-2-methylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]phenol
CID 163658365
Benzenesulfonamide, 4-(2-(4-amino-5-methoxy-2-methylphenyl)diazenyl)-N,N-dimethyl-
CID 105524

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid (CID 58203246) is 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid is Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is CVDOINKIPLXNKD-JQRDNDPDSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-16-14-20(23)22(31-12-5-13-32(28,29)30)15-21(16)27-26-19-10-8-18(9-11-19)25-24-17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13,23H2,1H3,(H,28,29,30)/b25-24+,27-26+.
What are the key properties of 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid?
3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 453.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-methyl-5-[(4-phenyldiazenylphenyl)diazenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58203246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).