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

C17H22NOS2+ — CID 25271734

IUPAC(5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
SMILESCO[C@@H]1CC(=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/t14-/m1/s1
InChIKeyPDYOTUCJOLELJU-CQSZACIVSA-N
MW320.50 g/mol
LogP4.11
Rot. Bonds3

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

(5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium (PubChem CID 25271734) has the molecular formula C17H22NOS2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
PubChem CID25271734
Molecular FormulaC17H22NOS2+
Molecular Weight320.50 g/mol
Exact Mass320.11
IUPAC Name(5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
SMILESCO[C@@H]1CC(=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/t14-/m1/s1
InChIKeyPDYOTUCJOLELJU-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
The IUPAC name of (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium (CID 25271734) is (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
The canonical SMILES for (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium is CO[C@@H]1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.
What is the InChIKey of (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
The InChIKey is PDYOTUCJOLELJU-CQSZACIVSA-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/t14-/m1/s1.
What are the key properties of (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium?
(5R)-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 (5R)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 25271734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).