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

C15H17BrN3+ — CID 6451276

IUPAC5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine
SMILESCC[n+]1c(C)cccc1/C=C/Nc1ccc(Br)cn1
InChIInChI=1S/C15H16BrN3/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/p+1
InChIKeyLLGNGNOMIQEJCD-UHFFFAOYSA-O
MW319.23 g/mol
LogP3.54
Rot. Bonds4

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

5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine (PubChem CID 6451276) has the molecular formula C15H17BrN3+ and a molecular weight of 319.23 g/mol. Its IUPAC name is 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine
PubChem CID6451276
Molecular FormulaC15H17BrN3+
Molecular Weight319.23 g/mol
Exact Mass318.06
IUPAC Name5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine
SMILESCC[n+]1c(C)cccc1/C=C/Nc1ccc(Br)cn1
InChIInChI=1S/C15H16BrN3/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/p+1
InChIKeyLLGNGNOMIQEJCD-UHFFFAOYSA-O
XLogP3.54
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine?
The IUPAC name of 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine (CID 6451276) is 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine is CC[n+]1c(C)cccc1/C=C/Nc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine?
The InChIKey is LLGNGNOMIQEJCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16BrN3/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/p+1.
What are the key properties of 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine?
5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine has a molecular weight of 319.23 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-2-(1-ethyl-6-methylpyridin-1-ium-2-yl)ethenyl]pyridin-2-amine is sourced from PubChem (CID 6451276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).