sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

C23H25N4NaO6S2 — CID 135764918

IUPACsodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+]
InChIInChI=1S/C23H26N4O6S2.Na/c1-27(16-7-3-2-4-8-16)34(29,30)21-10-6-5-9-19(21)25-26-23-18(24)12-11-15-13-17(35(31,32)33)14-20(28)22(15)23;/h5-6,9-14,16,28H,2-4,7-8,24H2,1H3,(H,31,32,33);/q;+1/p-1/b26-25+;
InChIKeyAIUGTYAOGJJSTN-BTKVJIOYSA-M
MW540.60 g/mol
LogP1.40
Rot. Bonds6

About sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (PubChem CID 135764918) has the molecular formula C23H25N4NaO6S2 and a molecular weight of 540.60 g/mol. Its IUPAC name is sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
PubChem CID135764918
Molecular FormulaC23H25N4NaO6S2
Molecular Weight540.60 g/mol
Exact Mass540.11
IUPAC Namesodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+]
InChIInChI=1S/C23H26N4O6S2.Na/c1-27(16-7-3-2-4-8-16)34(29,30)21-10-6-5-9-19(21)25-26-23-18(24)12-11-15-13-17(35(31,32)33)14-20(28)22(15)23;/h5-6,9-14,16,28H,2-4,7-8,24H2,1H3,(H,31,32,33);/q;+1/p-1/b26-25+;
InChIKeyAIUGTYAOGJJSTN-BTKVJIOYSA-M
XLogP1.40
TPSA165.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate (CID 135764918) is sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is CN(C1CCCCC1)S(=O)(=O)c1ccccc1/N=N/c1c(N)ccc2cc(S(=O)(=O)[O-])cc(O)c12.[Na+].
What is the InChIKey of sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
The InChIKey is AIUGTYAOGJJSTN-BTKVJIOYSA-M. The full InChI is InChI=1S/C23H26N4O6S2.Na/c1-27(16-7-3-2-4-8-16)34(29,30)21-10-6-5-9-19(21)25-26-23-18(24)12-11-15-13-17(35(31,32)33)14-20(28)22(15)23;/h5-6,9-14,16,28H,2-4,7-8,24H2,1H3,(H,31,32,33);/q;+1/p-1/b26-25+;.
What are the key properties of sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate?
sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 540.60 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-5-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 135764918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).