1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine

C19H38FN4+ — CID 175622910

IUPAC1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine
SMILESCCN1CCN(CC2CCN(C3CC[N+](C)(C)CC3F)CC2)CC1
InChIInChI=1S/C19H38FN4/c1-4-21-10-12-22(13-11-21)15-17-5-8-23(9-6-17)19-7-14-24(2,3)16-18(19)20/h17-19H,4-16H2,1-3H3/q+1
InChIKeyAMSASGSAVIVWFC-UHFFFAOYSA-N
MW341.54 g/mol
LogP1.52
Rot. Bonds4

About 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine

1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine (PubChem CID 175622910) has the molecular formula C19H38FN4+ and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine
PubChem CID175622910
Molecular FormulaC19H38FN4+
Molecular Weight341.54 g/mol
Exact Mass341.31
IUPAC Name1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine
SMILESCCN1CCN(CC2CCN(C3CC[N+](C)(C)CC3F)CC2)CC1
InChIInChI=1S/C19H38FN4/c1-4-21-10-12-22(13-11-21)15-17-5-8-23(9-6-17)19-7-14-24(2,3)16-18(19)20/h17-19H,4-16H2,1-3H3/q+1
InChIKeyAMSASGSAVIVWFC-UHFFFAOYSA-N
XLogP1.52
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine (CID 175622910) is 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine is CCN1CCN(CC2CCN(C3CC[N+](C)(C)CC3F)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine?
The InChIKey is AMSASGSAVIVWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38FN4/c1-4-21-10-12-22(13-11-21)15-17-5-8-23(9-6-17)19-7-14-24(2,3)16-18(19)20/h17-19H,4-16H2,1-3H3/q+1.
What are the key properties of 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine?
1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine has a molecular weight of 341.54 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-(3-fluoro-1,1-dimethylpiperidin-1-ium-4-yl)piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 175622910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).