2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide

C16H16BrIN2O — CID 102552406

IUPAC2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
SMILESCC[n+]1cc(Br)cc(-c2nc3cc(C)cc(C)c3o2)c1.[I-]
InChIInChI=1S/C16H16BrN2O.HI/c1-4-19-8-12(7-13(17)9-19)16-18-14-6-10(2)5-11(3)15(14)20-16;/h5-9H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyDXSANGCJGWHKRZ-UHFFFAOYSA-M
MW459.13 g/mol
LogP1.19
Rot. Bonds2

About 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide

2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide (PubChem CID 102552406) has the molecular formula C16H16BrIN2O and a molecular weight of 459.13 g/mol. Its IUPAC name is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide.

Molecular Properties

Compound Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
PubChem CID102552406
Molecular FormulaC16H16BrIN2O
Molecular Weight459.13 g/mol
Exact Mass457.95
IUPAC Name2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide
SMILESCC[n+]1cc(Br)cc(-c2nc3cc(C)cc(C)c3o2)c1.[I-]
InChIInChI=1S/C16H16BrN2O.HI/c1-4-19-8-12(7-13(17)9-19)16-18-14-6-10(2)5-11(3)15(14)20-16;/h5-9H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyDXSANGCJGWHKRZ-UHFFFAOYSA-M
XLogP1.19
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
The IUPAC name of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide (CID 102552406) is 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide.
What is the SMILES notation for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
The canonical SMILES for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide is CC[n+]1cc(Br)cc(-c2nc3cc(C)cc(C)c3o2)c1.[I-].
What is the InChIKey of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
The InChIKey is DXSANGCJGWHKRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16BrN2O.HI/c1-4-19-8-12(7-13(17)9-19)16-18-14-6-10(2)5-11(3)15(14)20-16;/h5-9H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide?
2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide has a molecular weight of 459.13 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-ethylpyridin-1-ium-3-yl)-5,7-dimethyl-1,3-benzoxazole iodide is sourced from PubChem (CID 102552406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).