5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide

C8H14Br2N2S — CID 17385783

IUPAC5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide
SMILESBrCC1CNC(=[N+]2CCCC2)S1.[Br-]
InChIInChI=1S/C8H13BrN2S.BrH/c9-5-7-6-10-8(12-7)11-3-1-2-4-11;/h7H,1-6H2;1H
InChIKeyOUNRKQWSKYMOHY-UHFFFAOYSA-N
MW330.09 g/mol
LogP-1.75
Rot. Bonds1

About 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide

5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide (PubChem CID 17385783) has the molecular formula C8H14Br2N2S and a molecular weight of 330.09 g/mol. Its IUPAC name is 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide.

Molecular Properties

Compound Name5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide
PubChem CID17385783
Molecular FormulaC8H14Br2N2S
Molecular Weight330.09 g/mol
Exact Mass327.92
IUPAC Name5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide
SMILESBrCC1CNC(=[N+]2CCCC2)S1.[Br-]
InChIInChI=1S/C8H13BrN2S.BrH/c9-5-7-6-10-8(12-7)11-3-1-2-4-11;/h7H,1-6H2;1H
InChIKeyOUNRKQWSKYMOHY-UHFFFAOYSA-N
XLogP-1.75
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.09
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
The IUPAC name of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide (CID 17385783) is 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide.
What is the SMILES notation for 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
The canonical SMILES for 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide is BrCC1CNC(=[N+]2CCCC2)S1.[Br-].
What is the InChIKey of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
The InChIKey is OUNRKQWSKYMOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S.BrH/c9-5-7-6-10-8(12-7)11-3-1-2-4-11;/h7H,1-6H2;1H.
What are the key properties of 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide?
5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide has a molecular weight of 330.09 g/mol, XLogP of -1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-pyrrolidin-1-ium-1-ylidene-1,3-thiazolidine bromide is sourced from PubChem (CID 17385783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).