sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate

C24H26N5NaO3S — CID 23688964

IUPACsodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C)c1.[Na+]
InChIInChI=1S/C24H27N5O3S.Na/c1-3-29(16-7-17-33(30,31)32)23-14-15-24(19(2)18-23)28-27-22-12-10-21(11-13-22)26-25-20-8-5-4-6-9-20;/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,30,31,32);/q;+1/p-1/b26-25+,28-27+;
InChIKeyVKFNRTIHBARAEG-UFVBRFPFSA-M
MW487.56 g/mol
LogP3.59
Rot. Bonds10

About sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate

sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate (PubChem CID 23688964) has the molecular formula C24H26N5NaO3S and a molecular weight of 487.56 g/mol. Its IUPAC name is sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
PubChem CID23688964
Molecular FormulaC24H26N5NaO3S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Namesodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C)c1.[Na+]
InChIInChI=1S/C24H27N5O3S.Na/c1-3-29(16-7-17-33(30,31)32)23-14-15-24(19(2)18-23)28-27-22-12-10-21(11-13-22)26-25-20-8-5-4-6-9-20;/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,30,31,32);/q;+1/p-1/b26-25+,28-27+;
InChIKeyVKFNRTIHBARAEG-UFVBRFPFSA-M
XLogP3.59
TPSA109.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate?
The IUPAC name of sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate (CID 23688964) is sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate is CCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C)c1.[Na+].
What is the InChIKey of sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate?
The InChIKey is VKFNRTIHBARAEG-UFVBRFPFSA-M. The full InChI is InChI=1S/C24H27N5O3S.Na/c1-3-29(16-7-17-33(30,31)32)23-14-15-24(19(2)18-23)28-27-22-12-10-21(11-13-22)26-25-20-8-5-4-6-9-20;/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,30,31,32);/q;+1/p-1/b26-25+,28-27+;.
What are the key properties of sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate?
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate has a molecular weight of 487.56 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate is sourced from PubChem (CID 23688964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).