sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C20H20N3NaO3S — CID 174736147

IUPACsodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C20H19N3O3S.Na.H/c1-23(2)18-12-8-16(9-13-18)21-22-17-10-14-20(15-11-17)27(24,25)26-19-6-4-3-5-7-19;;/h3-15H,1-2H3;;/q;+1;-1/b22-21+;;
InChIKeyYMQYVESEBFKXKM-ZPZFBZIMSA-N
MW405.46 g/mol
LogP2.05
Rot. Bonds6

About sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 174736147) has the molecular formula C20H20N3NaO3S and a molecular weight of 405.46 g/mol. Its IUPAC name is sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID174736147
Molecular FormulaC20H20N3NaO3S
Molecular Weight405.46 g/mol
Exact Mass405.11
IUPAC Namesodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C20H19N3O3S.Na.H/c1-23(2)18-12-8-16(9-13-18)21-22-17-10-14-20(15-11-17)27(24,25)26-19-6-4-3-5-7-19;;/h3-15H,1-2H3;;/q;+1;-1/b22-21+;;
InChIKeyYMQYVESEBFKXKM-ZPZFBZIMSA-N
XLogP2.05
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 174736147) is sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is YMQYVESEBFKXKM-ZPZFBZIMSA-N. The full InChI is InChI=1S/C20H19N3O3S.Na.H/c1-23(2)18-12-8-16(9-13-18)21-22-17-10-14-20(15-11-17)27(24,25)26-19-6-4-3-5-7-19;;/h3-15H,1-2H3;;/q;+1;-1/b22-21+;;.
What are the key properties of sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 405.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 174736147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).