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

C14H19N4O4S+ — CID 87732832

IUPAC3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cco[n+]2CCCS(=O)(=O)O)cc1
InChIInChI=1S/C14H18N4O4S/c1-17(2)13-6-4-12(5-7-13)15-16-14-8-10-22-18(14)9-3-11-23(19,20)21/h4-8,10H,3,9,11H2,1-2H3/p+1
InChIKeyVCZGPAVKZXBRIW-UHFFFAOYSA-O
MW339.40 g/mol
LogP2.33
Rot. Bonds7

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

3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid (PubChem CID 87732832) has the molecular formula C14H19N4O4S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid
PubChem CID87732832
Molecular FormulaC14H19N4O4S+
Molecular Weight339.40 g/mol
Exact Mass339.11
IUPAC Name3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2cco[n+]2CCCS(=O)(=O)O)cc1
InChIInChI=1S/C14H18N4O4S/c1-17(2)13-6-4-12(5-7-13)15-16-14-8-10-22-18(14)9-3-11-23(19,20)21/h4-8,10H,3,9,11H2,1-2H3/p+1
InChIKeyVCZGPAVKZXBRIW-UHFFFAOYSA-O
XLogP2.33
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.33
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]butane-1-sulfonic acid
CID 87731396
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
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
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
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
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
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
(NE)-N-[1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethylidene]hydroxylamine
CID 135538380

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid (CID 87732832) is 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid is CN(C)c1ccc(/N=N/c2cco[n+]2CCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid?
The InChIKey is VCZGPAVKZXBRIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O4S/c1-17(2)13-6-4-12(5-7-13)15-16-14-8-10-22-18(14)9-3-11-23(19,20)21/h4-8,10H,3,9,11H2,1-2H3/p+1.
What are the key properties of 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid?
3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid has a molecular weight of 339.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(dimethylamino)phenyl]diazenyl]-1,2-oxazol-2-ium-2-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87732832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).