2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole

C11H18N3S+ — CID 26975032

IUPAC2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole
SMILESC1CCN(C2=NC(=[N+]3CCCC3)SC2)C1
InChIInChI=1S/C11H18N3S/c1-2-6-13(5-1)10-9-15-11(12-10)14-7-3-4-8-14/h1-9H2/q+1
InChIKeySCRGZMRAFMXSQL-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.39
Rot. Bonds

About 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole

2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole (PubChem CID 26975032) has the molecular formula C11H18N3S+ and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole
PubChem CID26975032
Molecular FormulaC11H18N3S+
Molecular Weight224.35 g/mol
Exact Mass224.12
IUPAC Name2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole
SMILESC1CCN(C2=NC(=[N+]3CCCC3)SC2)C1
InChIInChI=1S/C11H18N3S/c1-2-6-13(5-1)10-9-15-11(12-10)14-7-3-4-8-14/h1-9H2/q+1
InChIKeySCRGZMRAFMXSQL-UHFFFAOYSA-N
XLogP1.39
TPSA18.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole?
The IUPAC name of 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole (CID 26975032) is 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole.
What is the SMILES notation for 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole?
The canonical SMILES for 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole is C1CCN(C2=NC(=[N+]3CCCC3)SC2)C1.
What is the InChIKey of 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole?
The InChIKey is SCRGZMRAFMXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3S/c1-2-6-13(5-1)10-9-15-11(12-10)14-7-3-4-8-14/h1-9H2/q+1.
What are the key properties of 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole?
2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole has a molecular weight of 224.35 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ium-1-ylidene-4-pyrrolidin-1-yl-5H-1,3-thiazole is sourced from PubChem (CID 26975032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).