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

C17H24BrNO2S2 — CID 11954250

IUPAC3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate
SMILESCOC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.O.[Br-]
InChIInChI=1S/C17H22NOS2.BrH.H2O/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;1H;1H2/q+1;;/p-1
InChIKeyLESIBJVNNLJUOA-UHFFFAOYSA-M
MW418.42 g/mol
LogP0.29
Rot. Bonds3

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

3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate (PubChem CID 11954250) has the molecular formula C17H24BrNO2S2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate.

Molecular Properties

Compound Name3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate
PubChem CID11954250
Molecular FormulaC17H24BrNO2S2
Molecular Weight418.42 g/mol
Exact Mass417.04
IUPAC Name3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate
SMILESCOC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.O.[Br-]
InChIInChI=1S/C17H22NOS2.BrH.H2O/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;1H;1H2/q+1;;/p-1
InChIKeyLESIBJVNNLJUOA-UHFFFAOYSA-M
XLogP0.29
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate?
The IUPAC name of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate (CID 11954250) is 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate.
What is the SMILES notation for 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate?
The canonical SMILES for 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate is COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.O.[Br-].
What is the InChIKey of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate?
The InChIKey is LESIBJVNNLJUOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NOS2.BrH.H2O/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;1H;1H2/q+1;;/p-1.
What are the key properties of 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate?
3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium;bromide;hydrate has a molecular weight of 418.42 g/mol, XLogP of 0.29, 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;bromide;hydrate is sourced from PubChem (CID 11954250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).