3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

C14H18N4O3S2 — CID 87732812

IUPAC3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCN(C)c1ccc(/N=N/c2scc[n+]2CCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C14H18N4O3S2/c1-17(2)13-6-4-12(5-7-13)15-16-14-18(9-10-22-14)8-3-11-23(19,20)21/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyIZWDXORGLOSDKT-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.45
Rot. Bonds7

About 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 87732812) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID87732812
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCN(C)c1ccc(/N=N/c2scc[n+]2CCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C14H18N4O3S2/c1-17(2)13-6-4-12(5-7-13)15-16-14-18(9-10-22-14)8-3-11-23(19,20)21/h4-7,9-10H,3,8,11H2,1-2H3
InChIKeyIZWDXORGLOSDKT-UHFFFAOYSA-N
XLogP2.45
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (CID 87732812) is 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is CN(C)c1ccc(/N=N/c2scc[n+]2CCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is IZWDXORGLOSDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-17(2)13-6-4-12(5-7-13)15-16-14-18(9-10-22-14)8-3-11-23(19,20)21/h4-7,9-10H,3,8,11H2,1-2H3.
What are the key properties of 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 354.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 87732812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).