5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide

C15H17BrIN3 — CID 53424039

IUPAC5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide
SMILESCC[n+]1c(C)cccc1C=CNc1ccc(Br)cn1.[I-]
InChIInChI=1S/C15H16BrN3.HI/c1-3-19-12(2)5-4-6-14(19)9-10-17-15-8-7-13(16)11-18-15;/h4-11H,3H2,1-2H3;1H
InChIKeyFEYNAYMVKUTMFN-UHFFFAOYSA-N
MW446.13 g/mol
LogP0.55
Rot. Bonds4

About 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide

5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide (PubChem CID 53424039) has the molecular formula C15H17BrIN3 and a molecular weight of 446.13 g/mol. Its IUPAC name is 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide.

Molecular Properties

Compound Name5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide
PubChem CID53424039
Molecular FormulaC15H17BrIN3
Molecular Weight446.13 g/mol
Exact Mass444.97
IUPAC Name5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide
SMILESCC[n+]1c(C)cccc1C=CNc1ccc(Br)cn1.[I-]
InChIInChI=1S/C15H16BrN3.HI/c1-3-19-12(2)5-4-6-14(19)9-10-17-15-8-7-13(16)11-18-15;/h4-11H,3H2,1-2H3;1H
InChIKeyFEYNAYMVKUTMFN-UHFFFAOYSA-N
XLogP0.55
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide?
The IUPAC name of 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide (CID 53424039) is 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide.
What is the SMILES notation for 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide?
The canonical SMILES for 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide is CC[n+]1c(C)cccc1C=CNc1ccc(Br)cn1.[I-].
What is the InChIKey of 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide?
The InChIKey is FEYNAYMVKUTMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3.HI/c1-3-19-12(2)5-4-6-14(19)9-10-17-15-8-7-13(16)11-18-15;/h4-11H,3H2,1-2H3;1H.
What are the key properties of 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide?
5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide has a molecular weight of 446.13 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine iodide is sourced from PubChem (CID 53424039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).