5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide

C8H15BrN2S — CID 17365713

IUPAC5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide
SMILESCC1CNC(=[N+]2CCCC2)S1.[Br-]
InChIInChI=1S/C8H14N2S.BrH/c1-7-6-9-8(11-7)10-4-2-3-5-10;/h7H,2-6H2,1H3;1H
InChIKeyYBTXBHPEMXILKJ-UHFFFAOYSA-N
MW251.19 g/mol
LogP-2.12
Rot. Bonds

About 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide

5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide (PubChem CID 17365713) has the molecular formula C8H15BrN2S and a molecular weight of 251.19 g/mol. Its IUPAC name is 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide.

Molecular Properties

Compound Name5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide
PubChem CID17365713
Molecular FormulaC8H15BrN2S
Molecular Weight251.19 g/mol
Exact Mass250.01
IUPAC Name5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide
SMILESCC1CNC(=[N+]2CCCC2)S1.[Br-]
InChIInChI=1S/C8H14N2S.BrH/c1-7-6-9-8(11-7)10-4-2-3-5-10;/h7H,2-6H2,1H3;1H
InChIKeyYBTXBHPEMXILKJ-UHFFFAOYSA-N
XLogP-2.12
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide 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 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
The IUPAC name of 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide (CID 17365713) is 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide.
What is the SMILES notation for 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
The canonical SMILES for 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide is CC1CNC(=[N+]2CCCC2)S1.[Br-].
What is the InChIKey of 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
The InChIKey is YBTXBHPEMXILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S.BrH/c1-7-6-9-8(11-7)10-4-2-3-5-10;/h7H,2-6H2,1H3;1H.
What are the key properties of 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide has a molecular weight of 251.19 g/mol, XLogP of -2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide is sourced from PubChem (CID 17365713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).