3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium

C17H22NOS2+ — CID 5476

IUPAC3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
SMILESCOC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1
InChIInChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1
InChIKeyPDYOTUCJOLELJU-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.11
Rot. Bonds3

About 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium

3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium (PubChem CID 5476) has the molecular formula C17H22NOS2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
PubChem CID5476
Molecular FormulaC17H22NOS2+
Molecular Weight320.50 g/mol
Exact Mass320.11
IUPAC Name3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
SMILESCOC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1
InChIInChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1
InChIKeyPDYOTUCJOLELJU-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tipepidine
CID 5484
Timepidium Bromide
CID 160243
1-(1-Methyl-3,3-di-2-thienyl-2-propen-1-yl)piperidine
CID 3041503
Piperidine, 3-(di-2-thienylmethylene)-5-methoxy-1-methyl-
CID 215115
Piperidinium, 1,1-dimethyl-3-(di-2-thienylmethylene)-5-hydroxy-, bromide
CID 217402
Timepidium Bromide Hydrate
CID 11954250
4-[[5-[5-(2-Thienyl)-2-thienyl]-2-thienyl]methyl]morpholine
CID 454751
Piperidine, 2-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-
CID 23423750
5-(Dithiophen-2-ylmethylidene)-1,1-dimethylpiperidin-1-ium-3-ol
CID 217403
Timepidium chloride
CID 13604123
Timepidium, (R)-
CID 25271734
Timepidium, (S)-
CID 40467243

Frequently Asked Questions

What is the IUPAC name of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
The IUPAC name of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium (CID 5476) is 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
The canonical SMILES for 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium is COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.
What is the InChIKey of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
The InChIKey is PDYOTUCJOLELJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1.
What are the key properties of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium has a molecular weight of 320.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 5476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).