4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid

C15H21N4O4S+ — CID 87731396

IUPAC4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cco[n+]2CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C15H20N4O4S/c1-18(2)14-7-5-13(6-8-14)16-17-15-9-11-23-19(15)10-3-4-12-24(20,21)22/h5-9,11H,3-4,10,12H2,1-2H3/p+1
InChIKeySIQPMXMZNDBICH-UHFFFAOYSA-O
MW353.42 g/mol
LogP2.72
Rot. Bonds8

About 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid

4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid (PubChem CID 87731396) has the molecular formula C15H21N4O4S+ and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid
PubChem CID87731396
Molecular FormulaC15H21N4O4S+
Molecular Weight353.42 g/mol
Exact Mass353.13
IUPAC Name4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cco[n+]2CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C15H20N4O4S/c1-18(2)14-7-5-13(6-8-14)16-17-15-9-11-23-19(15)10-3-4-12-24(20,21)22/h5-9,11H,3-4,10,12H2,1-2H3/p+1
InChIKeySIQPMXMZNDBICH-UHFFFAOYSA-O
XLogP2.72
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid
CID 87732832
3-[5-[[4-(dimethylamino)phenyl]diazenyl]-1,2,4-thiadiazol-4-ium-4-yl]propane-1-sulfonic acid
CID 87732453
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 87732574
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 58671803
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 89347117
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
CID 159170536
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732812
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
CID 87732445

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid (CID 87731396) is 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid is CN(C)c1ccc(/N=N/c2cco[n+]2CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid?
The InChIKey is SIQPMXMZNDBICH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O4S/c1-18(2)14-7-5-13(6-8-14)16-17-15-9-11-23-19(15)10-3-4-12-24(20,21)22/h5-9,11H,3-4,10,12H2,1-2H3/p+1.
What are the key properties of 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid?
4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid has a molecular weight of 353.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87731396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).