3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide

C17H24INOS2 — CID 28585

IUPAC3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide
SMILESCC(CC(O)(c1ccsc1)c1ccsc1)[N+]1(C)CCCC1.[I-]
InChIInChI=1S/C17H24NOS2.HI/c1-14(18(2)7-3-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16;/h5-6,9-10,12-14,19H,3-4,7-8,11H2,1-2H3;1H/q+1;/p-1
InChIKeyKLLGEGRKUAZYSJ-UHFFFAOYSA-M
MW449.42 g/mol
LogP1.07
Rot. Bonds5

About 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide

3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide (PubChem CID 28585) has the molecular formula C17H24INOS2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide
PubChem CID28585
Molecular FormulaC17H24INOS2
Molecular Weight449.42 g/mol
Exact Mass449.03
IUPAC Name3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide
SMILESCC(CC(O)(c1ccsc1)c1ccsc1)[N+]1(C)CCCC1.[I-]
InChIInChI=1S/C17H24NOS2.HI/c1-14(18(2)7-3-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16;/h5-6,9-10,12-14,19H,3-4,7-8,11H2,1-2H3;1H/q+1;/p-1
InChIKeyKLLGEGRKUAZYSJ-UHFFFAOYSA-M
XLogP1.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 51.07
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
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-(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 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide?
The IUPAC name of 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide (CID 28585) is 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide.
What is the SMILES notation for 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide?
The canonical SMILES for 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide is CC(CC(O)(c1ccsc1)c1ccsc1)[N+]1(C)CCCC1.[I-].
What is the InChIKey of 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide?
The InChIKey is KLLGEGRKUAZYSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24NOS2.HI/c1-14(18(2)7-3-4-8-18)11-17(19,15-5-9-20-12-15)16-6-10-21-13-16;/h5-6,9-10,12-14,19H,3-4,7-8,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide?
3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide has a molecular weight of 449.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-1-ium-1-yl)-1,1-di(thiophen-3-yl)butan-1-ol iodide is sourced from PubChem (CID 28585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).