sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate

C16H20N3NaO5S — CID 157244205

IUPACsodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate
SMILESCN(C)/N=N/c1ccc(/C=C\c2ccccc2S(=O)(=O)[O-])cc1.O.O.[Na+]
InChIInChI=1S/C16H17N3O3S.Na.2H2O/c1-19(2)18-17-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)23(20,21)22;;;/h3-12H,1-2H3,(H,20,21,22);;2*1H2/q;+1;;/p-1/b10-7-,18-17+;;;
InChIKeyAVOIGQXOULYAME-IHNLBYIYSA-M
MW389.41 g/mol
LogP-1.32
Rot. Bonds5

About sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate

sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate (PubChem CID 157244205) has the molecular formula C16H20N3NaO5S and a molecular weight of 389.41 g/mol. Its IUPAC name is sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate.

Molecular Properties

Compound Namesodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate
PubChem CID157244205
Molecular FormulaC16H20N3NaO5S
Molecular Weight389.41 g/mol
Exact Mass389.10
IUPAC Namesodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate
SMILESCN(C)/N=N/c1ccc(/C=C\c2ccccc2S(=O)(=O)[O-])cc1.O.O.[Na+]
InChIInChI=1S/C16H17N3O3S.Na.2H2O/c1-19(2)18-17-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)23(20,21)22;;;/h3-12H,1-2H3,(H,20,21,22);;2*1H2/q;+1;;/p-1/b10-7-,18-17+;;;
InChIKeyAVOIGQXOULYAME-IHNLBYIYSA-M
XLogP-1.32
TPSA148.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]butanoic acid
CID 69438284
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
2-[4-[(E)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]phenoxy]acetate
CID 58868741
sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
CID 139628613
disodium;5-[(4-hydroxyphenyl)diazenyl]-2-[2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 517203
2-(2-phenylethenyl)benzenesulfonamide
CID 149433310
cesium 2-ethenylbenzenesulfonate
CID 87464479
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
N-[4-(dimethylaminodiazenyl)phenyl]sulfonylethanimidate
CID 3376884
disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
CID 44602789
tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
CID 74934886

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate?
The IUPAC name of sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate (CID 157244205) is sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate.
What is the SMILES notation for sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate?
The canonical SMILES for sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate is CN(C)/N=N/c1ccc(/C=C\c2ccccc2S(=O)(=O)[O-])cc1.O.O.[Na+].
What is the InChIKey of sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate?
The InChIKey is AVOIGQXOULYAME-IHNLBYIYSA-M. The full InChI is InChI=1S/C16H17N3O3S.Na.2H2O/c1-19(2)18-17-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)23(20,21)22;;;/h3-12H,1-2H3,(H,20,21,22);;2*1H2/q;+1;;/p-1/b10-7-,18-17+;;;.
What are the key properties of sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate?
sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate has a molecular weight of 389.41 g/mol, XLogP of -1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate is sourced from PubChem (CID 157244205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).