3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate

C18H21NO5S — CID 11760250

IUPAC3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(C)oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C16H16NO.C2H6O4S/c1-3-17-12(2)18-16-10-9-14(11-15(16)17)13-7-5-4-6-8-13;1-2-6-7(3,4)5/h4-11H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyOBYRJRMHXXGCPJ-UHFFFAOYSA-M
MW363.44 g/mol
LogP3.20
Rot. Bonds4

About 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate

3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate (PubChem CID 11760250) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate
PubChem CID11760250
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(C)oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C16H16NO.C2H6O4S/c1-3-17-12(2)18-16-10-9-14(11-15(16)17)13-7-5-4-6-8-13;1-2-6-7(3,4)5/h4-11H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyOBYRJRMHXXGCPJ-UHFFFAOYSA-M
XLogP3.20
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate?
The IUPAC name of 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate (CID 11760250) is 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate.
What is the SMILES notation for 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate?
The canonical SMILES for 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CC[n+]1c(C)oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate?
The InChIKey is OBYRJRMHXXGCPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO.C2H6O4S/c1-3-17-12(2)18-16-10-9-14(11-15(16)17)13-7-5-4-6-8-13;1-2-6-7(3,4)5/h4-11H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate?
3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate has a molecular weight of 363.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-5-phenyl-1,3-benzoxazol-3-ium;ethyl sulfate is sourced from PubChem (CID 11760250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).