1,1-bis(chloromethyl)pyrrolidin-1-ium

C6H12Cl2N+ — CID 171730328

IUPAC1,1-bis(chloromethyl)pyrrolidin-1-ium
SMILESClC[N+]1(CCl)CCCC1
InChIInChI=1S/C6H12Cl2N/c7-5-9(6-8)3-1-2-4-9/h1-6H2/q+1
InChIKeyOQCAJIPDBJDGBF-UHFFFAOYSA-N
MW169.07 g/mol
LogP1.99
Rot. Bonds2

About 1,1-bis(chloromethyl)pyrrolidin-1-ium

1,1-bis(chloromethyl)pyrrolidin-1-ium (PubChem CID 171730328) has the molecular formula C6H12Cl2N+ and a molecular weight of 169.07 g/mol. Its IUPAC name is 1,1-bis(chloromethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1,1-bis(chloromethyl)pyrrolidin-1-ium
PubChem CID171730328
Molecular FormulaC6H12Cl2N+
Molecular Weight169.07 g/mol
Exact Mass168.03
IUPAC Name1,1-bis(chloromethyl)pyrrolidin-1-ium
SMILESClC[N+]1(CCl)CCCC1
InChIInChI=1S/C6H12Cl2N/c7-5-9(6-8)3-1-2-4-9/h1-6H2/q+1
InChIKeyOQCAJIPDBJDGBF-UHFFFAOYSA-N
XLogP1.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.07
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(chloromethyl)pyrrolidin-1-ium?
The IUPAC name of 1,1-bis(chloromethyl)pyrrolidin-1-ium (CID 171730328) is 1,1-bis(chloromethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1,1-bis(chloromethyl)pyrrolidin-1-ium?
The canonical SMILES for 1,1-bis(chloromethyl)pyrrolidin-1-ium is ClC[N+]1(CCl)CCCC1.
What is the InChIKey of 1,1-bis(chloromethyl)pyrrolidin-1-ium?
The InChIKey is OQCAJIPDBJDGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl2N/c7-5-9(6-8)3-1-2-4-9/h1-6H2/q+1.
What are the key properties of 1,1-bis(chloromethyl)pyrrolidin-1-ium?
1,1-bis(chloromethyl)pyrrolidin-1-ium has a molecular weight of 169.07 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(chloromethyl)pyrrolidin-1-ium is sourced from PubChem (CID 171730328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).