4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate

C15H19N3O4S — CID 152770037

IUPAC4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate
SMILESCN(N=Cc1occ[n+]1CCCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C15H19N3O4S/c1-17(14-7-3-2-4-8-14)16-13-15-18(10-11-22-15)9-5-6-12-23(19,20)21/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyNFCLIJHQIAQUHN-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.36
Rot. Bonds8

About 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 152770037) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID152770037
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate
SMILESCN(N=Cc1occ[n+]1CCCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C15H19N3O4S/c1-17(14-7-3-2-4-8-14)16-13-15-18(10-11-22-15)9-5-6-12-23(19,20)21/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyNFCLIJHQIAQUHN-UHFFFAOYSA-N
XLogP1.36
TPSA89.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate (CID 152770037) is 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate is CN(N=Cc1occ[n+]1CCCCS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is NFCLIJHQIAQUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-17(14-7-3-2-4-8-14)16-13-15-18(10-11-22-15)9-5-6-12-23(19,20)21/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3.
What are the key properties of 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate?
4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 337.40 g/mol, XLogP of 1.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 152770037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).