[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium

C19H30NOS2+ — CID 28584

IUPAC[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium
SMILESCCC[N+](C)(CCC)C(C)CC(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C19H30NOS2/c1-5-9-20(4,10-6-2)16(3)13-19(21,17-7-11-22-14-17)18-8-12-23-15-18/h7-8,11-12,14-16,21H,5-6,9-10,13H2,1-4H3/q+1
InChIKeyNNNMEDUMNRJPLK-UHFFFAOYSA-N
MW352.59 g/mol
LogP5.09
Rot. Bonds9

About [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium

[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium (PubChem CID 28584) has the molecular formula C19H30NOS2+ and a molecular weight of 352.59 g/mol. Its IUPAC name is [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium.

Molecular Properties

Compound Name[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium
PubChem CID28584
Molecular FormulaC19H30NOS2+
Molecular Weight352.59 g/mol
Exact Mass352.18
IUPAC Name[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium
SMILESCCC[N+](C)(CCC)C(C)CC(O)(c1ccsc1)c1ccsc1
InChIInChI=1S/C19H30NOS2/c1-5-9-20(4,10-6-2)16(3)13-19(21,17-7-11-22-14-17)18-8-12-23-15-18/h7-8,11-12,14-16,21H,5-6,9-10,13H2,1-4H3/q+1
InChIKeyNNNMEDUMNRJPLK-UHFFFAOYSA-N
XLogP5.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(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)-3-morpholino-, hydrobromide
CID 205168

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium?
The IUPAC name of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium (CID 28584) is [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium.
What is the SMILES notation for [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium?
The canonical SMILES for [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium is CCC[N+](C)(CCC)C(C)CC(O)(c1ccsc1)c1ccsc1.
What is the InChIKey of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium?
The InChIKey is NNNMEDUMNRJPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NOS2/c1-5-9-20(4,10-6-2)16(3)13-19(21,17-7-11-22-14-17)18-8-12-23-15-18/h7-8,11-12,14-16,21H,5-6,9-10,13H2,1-4H3/q+1.
What are the key properties of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium?
[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium has a molecular weight of 352.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium is sourced from PubChem (CID 28584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).