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

C17H22BrNOS2 — CID 76963416

IUPAC(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide
SMILESCO[C@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.[Br-]
InChIInChI=1S/C17H22NOS2.BrH/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/q+1;/p-1/t14-;/m0./s1
InChIKeyQTSXMEPZSHLZFF-UQKRIMTDSA-M
MW400.41 g/mol
LogP1.11
Rot. Bonds3

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

(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide (PubChem CID 76963416) has the molecular formula C17H22BrNOS2 and a molecular weight of 400.41 g/mol. Its IUPAC name is (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide.

Molecular Properties

Compound Name(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide
PubChem CID76963416
Molecular FormulaC17H22BrNOS2
Molecular Weight400.41 g/mol
Exact Mass399.03
IUPAC Name(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide
SMILESCO[C@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.[Br-]
InChIInChI=1S/C17H22NOS2.BrH/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/q+1;/p-1/t14-;/m0./s1
InChIKeyQTSXMEPZSHLZFF-UQKRIMTDSA-M
XLogP1.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide?
The IUPAC name of (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide (CID 76963416) is (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide.
What is the SMILES notation for (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide?
The canonical SMILES for (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide is CO[C@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.[Br-].
What is the InChIKey of (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide?
The InChIKey is QTSXMEPZSHLZFF-UQKRIMTDSA-M. The full InChI is InChI=1S/C17H22NOS2.BrH/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/q+1;/p-1/t14-;/m0./s1.
What are the key properties of (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide?
(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide has a molecular weight of 400.41 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide is sourced from PubChem (CID 76963416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).