diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride

C16H24ClNOS2 — CID 28581

IUPACdiethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride
SMILESCC[NH+](CC)C(C)CC(O)(c1ccsc1)c1ccsc1.[Cl-]
InChIInChI=1S/C16H23NOS2.ClH/c1-4-17(5-2)13(3)10-16(18,14-6-8-19-11-14)15-7-9-20-12-15;/h6-9,11-13,18H,4-5,10H2,1-3H3;1H
InChIKeyQUEJUIVEPXZKEU-UHFFFAOYSA-N
MW345.96 g/mol
LogP-0.25
Rot. Bonds7

About diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride

diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride (PubChem CID 28581) has the molecular formula C16H24ClNOS2 and a molecular weight of 345.96 g/mol. Its IUPAC name is diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride.

Molecular Properties

Compound Namediethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride
PubChem CID28581
Molecular FormulaC16H24ClNOS2
Molecular Weight345.96 g/mol
Exact Mass345.10
IUPAC Namediethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride
SMILESCC[NH+](CC)C(C)CC(O)(c1ccsc1)c1ccsc1.[Cl-]
InChIInChI=1S/C16H23NOS2.ClH/c1-4-17(5-2)13(3)10-16(18,14-6-8-19-11-14)15-7-9-20-12-15;/h6-9,11-13,18H,4-5,10H2,1-3H3;1H
InChIKeyQUEJUIVEPXZKEU-UHFFFAOYSA-N
XLogP-0.25
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.96
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(Piperidin-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol--hydrogen bromide (1/1)
CID 28587
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)-2-methyl-3-piperidino-, hydrobromide
CID 205170
3-(Azepan-1-yl)-2-methyl-1,1-di(thiophen-3-yl)propan-1-ol--hydrogen bromide (1/1)
CID 205172

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride?
The IUPAC name of diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride (CID 28581) is diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride.
What is the SMILES notation for diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride?
The canonical SMILES for diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride is CC[NH+](CC)C(C)CC(O)(c1ccsc1)c1ccsc1.[Cl-].
What is the InChIKey of diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride?
The InChIKey is QUEJUIVEPXZKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2.ClH/c1-4-17(5-2)13(3)10-16(18,14-6-8-19-11-14)15-7-9-20-12-15;/h6-9,11-13,18H,4-5,10H2,1-3H3;1H.
What are the key properties of diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride?
diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride has a molecular weight of 345.96 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]azanium chloride is sourced from PubChem (CID 28581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).