1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine

C11H17FN3+ — CID 123527232

IUPAC1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine
SMILESC=[N+]1CC(F)=CC=C1N1CCN(C)CC1
InChIInChI=1S/C11H17FN3/c1-13-5-7-15(8-6-13)11-4-3-10(12)9-14(11)2/h3-4H,2,5-9H2,1H3/q+1
InChIKeyPCXVRBWPUGGXID-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.66
Rot. Bonds1

About 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine

1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine (PubChem CID 123527232) has the molecular formula C11H17FN3+ and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine
PubChem CID123527232
Molecular FormulaC11H17FN3+
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine
SMILESC=[N+]1CC(F)=CC=C1N1CCN(C)CC1
InChIInChI=1S/C11H17FN3/c1-13-5-7-15(8-6-13)11-4-3-10(12)9-14(11)2/h3-4H,2,5-9H2,1H3/q+1
InChIKeyPCXVRBWPUGGXID-UHFFFAOYSA-N
XLogP0.66
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1-methyl-2H-pyridin-6-yl)piperazine
CID 142128658
N-[(1Z)-1-(4-ethylpiperazin-1-yl)-4-methylpenta-1,3-dienyl]methanimine
CID 142264893
N-[(1Z,3Z)-1-(4-methylpiperazin-1-yl)penta-1,3-dienyl]methanimine
CID 144895565

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine (CID 123527232) is 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine is C=[N+]1CC(F)=CC=C1N1CCN(C)CC1.
What is the InChIKey of 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine?
The InChIKey is PCXVRBWPUGGXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN3/c1-13-5-7-15(8-6-13)11-4-3-10(12)9-14(11)2/h3-4H,2,5-9H2,1H3/q+1.
What are the key properties of 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine?
1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine has a molecular weight of 210.28 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-methylidene-2H-pyridin-1-ium-6-yl)-4-methylpiperazine is sourced from PubChem (CID 123527232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).