3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide

C17H24BrNOS2 — CID 28587

IUPAC3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide
SMILESCC(CC(O)(c1ccsc1)c1ccsc1)[NH+]1CCCCC1.[Br-]
InChIInChI=1S/C17H23NOS2.BrH/c1-14(18-7-3-2-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16;/h5-6,9-10,12-14,19H,2-4,7-8,11H2,1H3;1H
InChIKeyHVBLFGYFMBITKR-UHFFFAOYSA-N
MW402.42 g/mol
LogP-0.10
Rot. Bonds5

About 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide

3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide (PubChem CID 28587) has the molecular formula C17H24BrNOS2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide.

Molecular Properties

Compound Name3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide
PubChem CID28587
Molecular FormulaC17H24BrNOS2
Molecular Weight402.42 g/mol
Exact Mass401.05
IUPAC Name3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide
SMILESCC(CC(O)(c1ccsc1)c1ccsc1)[NH+]1CCCCC1.[Br-]
InChIInChI=1S/C17H23NOS2.BrH/c1-14(18-7-3-2-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16;/h5-6,9-10,12-14,19H,2-4,7-8,11H2,1H3;1H
InChIKeyHVBLFGYFMBITKR-UHFFFAOYSA-N
XLogP-0.10
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Butanol, 3-(diethylamino)-1,1-di(thien-3-yl)-, hydrochloride
CID 28581
4-Hydroxy-N-methyl-N,N-dipropyl-4,4-di(thiophen-3-yl)butan-2-aminium iodide
CID 28583
1-Butanol, 1,1-di(thien-3-yl)-3-pyrrolidino-, methiodide
CID 28585
3-(Morpholin-4-yl)-1,1-di(thiophen-3-yl)butan-1-ol--hydrogen bromide (1/1)
CID 28589
1-Propanol, 3-(dimethylamino)-1,1-di(thien-3-yl)-, hydrobromide
CID 205156
1-Propanol, 3-(dipropylamino)-1,1-di(thien-3-yl)-, hydrobromide
CID 205158
1-Propanol, 3-(dibutylamino)-1,1-di(thien-3-yl)-, hydrobromide
CID 205160
1-Propanol, 1,1-di(thien-3-yl)-3-pyrrolidinyl-, hydrobromide
CID 205162
1-Propanol, 1,1-di(thien-3-yl)-3-piperidino-, hydrobromide
CID 205164
1-Propanol, 1,1-di(thien-3-yl)-3-(hexahydro-1-azepinyl)-, hydrobromide
CID 205166
1-Propanol, 1,1-di(thien-3-yl)-3-morpholino-, hydrobromide
CID 205168
1-Propanol, 1,1-di(thien-3-yl)-2-methyl-3-piperidino-, hydrobromide
CID 205170

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
The IUPAC name of 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide (CID 28587) is 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide.
What is the SMILES notation for 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
The canonical SMILES for 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide is CC(CC(O)(c1ccsc1)c1ccsc1)[NH+]1CCCCC1.[Br-].
What is the InChIKey of 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
The InChIKey is HVBLFGYFMBITKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2.BrH/c1-14(18-7-3-2-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16;/h5-6,9-10,12-14,19H,2-4,7-8,11H2,1H3;1H.
What are the key properties of 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide has a molecular weight of 402.42 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide is sourced from PubChem (CID 28587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).