N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate

C20H23FN2O5S — CID 12004443

IUPACN-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21
InChIInChI=1S/C18H18FN2O.C2H6O4S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;1-2-6-7(3,4)5/h4-13H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJDIHOWZRZSXUOZ-UHFFFAOYSA-M
MW422.48 g/mol
LogP3.47
Rot. Bonds6

About N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate

N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate (PubChem CID 12004443) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate.

Molecular Properties

Compound NameN-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate
PubChem CID12004443
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC NameN-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21
InChIInChI=1S/C18H18FN2O.C2H6O4S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;1-2-6-7(3,4)5/h4-13H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyJDIHOWZRZSXUOZ-UHFFFAOYSA-M
XLogP3.47
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'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 N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate?
The IUPAC name of N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate (CID 12004443) is N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate.
What is the SMILES notation for N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate?
The canonical SMILES for N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate is CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21.
What is the InChIKey of N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate?
The InChIKey is JDIHOWZRZSXUOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18FN2O.C2H6O4S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15;1-2-6-7(3,4)5/h4-13H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate?
N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate has a molecular weight of 422.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-ethyl-5-fluoro-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline;ethyl sulfate is sourced from PubChem (CID 12004443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).