3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide

C16H22BrNO2S2 — CID 28589

IUPAC3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide
SMILESCC(CC(O)(c1ccsc1)c1ccsc1)[NH+]1CCOCC1.[Br-]
InChIInChI=1S/C16H21NO2S2.BrH/c1-13(17-4-6-19-7-5-17)10-16(18,14-2-8-20-11-14)15-3-9-21-12-15;/h2-3,8-9,11-13,18H,4-7,10H2,1H3;1H
InChIKeyIDPHWVUQOPAFRJ-UHFFFAOYSA-N
MW404.40 g/mol
LogP-1.26
Rot. Bonds5

About 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide

3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide (PubChem CID 28589) has the molecular formula C16H22BrNO2S2 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide.

Molecular Properties

Compound Name3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide
PubChem CID28589
Molecular FormulaC16H22BrNO2S2
Molecular Weight404.40 g/mol
Exact Mass403.03
IUPAC Name3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide
SMILESCC(CC(O)(c1ccsc1)c1ccsc1)[NH+]1CCOCC1.[Br-]
InChIInChI=1S/C16H21NO2S2.BrH/c1-13(17-4-6-19-7-5-17)10-16(18,14-2-8-20-11-14)15-3-9-21-12-15;/h2-3,8-9,11-13,18H,4-7,10H2,1H3;1H
InChIKeyIDPHWVUQOPAFRJ-UHFFFAOYSA-N
XLogP-1.26
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide with MolForge

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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
3-(Piperidin-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol--hydrogen bromide (1/1)
CID 28587
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-piperidino-, hydrobromide
CID 205164
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
1-[1-(1-Methoxycyclopentyl)ethylamino]-2-thiophen-3-ylpropan-2-ol
CID 132308687
3-(Diethylamino)-1,1-di(thiophen-3-yl)butan-1-ol
CID 28582
[4-Hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium
CID 28584
3-Piperidin-1-yl-1,1-di(thiophen-3-yl)butan-1-ol
CID 28588

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
The IUPAC name of 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide (CID 28589) is 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide.
What is the SMILES notation for 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
The canonical SMILES for 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide is CC(CC(O)(c1ccsc1)c1ccsc1)[NH+]1CCOCC1.[Br-].
What is the InChIKey of 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
The InChIKey is IDPHWVUQOPAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2.BrH/c1-13(17-4-6-19-7-5-17)10-16(18,14-2-8-20-11-14)15-3-9-21-12-15;/h2-3,8-9,11-13,18H,4-7,10H2,1H3;1H.
What are the key properties of 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide?
3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide has a molecular weight of 404.40 g/mol, XLogP of -1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-yl-1,1-di(thiophen-3-yl)butan-1-ol bromide is sourced from PubChem (CID 28589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).