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

C19H30INOS2 — CID 28583

IUPAC[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide
SMILESCCC[N+](C)(CCC)C(C)CC(O)(c1ccsc1)c1ccsc1.[I-]
InChIInChI=1S/C19H30NOS2.HI/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;1H/q+1;/p-1
InChIKeyQNUQIKHTSAOGFQ-UHFFFAOYSA-M
MW479.49 g/mol
LogP2.09
Rot. Bonds9

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

[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide (PubChem CID 28583) has the molecular formula C19H30INOS2 and a molecular weight of 479.49 g/mol. Its IUPAC name is [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide.

Molecular Properties

Compound Name[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide
PubChem CID28583
Molecular FormulaC19H30INOS2
Molecular Weight479.49 g/mol
Exact Mass479.08
IUPAC Name[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide
SMILESCCC[N+](C)(CCC)C(C)CC(O)(c1ccsc1)c1ccsc1.[I-]
InChIInChI=1S/C19H30NOS2.HI/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;1H/q+1;/p-1
InChIKeyQNUQIKHTSAOGFQ-UHFFFAOYSA-M
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-di(thiophen-3-yl)ethanol iodide
CID 44232946
1-Butanol, 3-(diethylamino)-1,1-di(thien-3-yl)-, hydrochloride
CID 28581
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 iodide?
The IUPAC name of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide (CID 28583) is [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide.
What is the SMILES notation for [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide?
The canonical SMILES for [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide is CCC[N+](C)(CCC)C(C)CC(O)(c1ccsc1)c1ccsc1.[I-].
What is the InChIKey of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide?
The InChIKey is QNUQIKHTSAOGFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30NOS2.HI/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;1H/q+1;/p-1.
What are the key properties of [4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide?
[4-hydroxy-4,4-di(thiophen-3-yl)butan-2-yl]-methyl-dipropylazanium iodide has a molecular weight of 479.49 g/mol, XLogP of 2.09, 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 iodide is sourced from PubChem (CID 28583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).