1,1-bis(2-chloroethyl)pyrrolidin-1-ium

C8H16Cl2N+ — CID 3025368

IUPAC1,1-bis(2-chloroethyl)pyrrolidin-1-ium
SMILESClCC[N+]1(CCCl)CCCC1
InChIInChI=1S/C8H16Cl2N/c9-3-7-11(8-4-10)5-1-2-6-11/h1-8H2/q+1
InChIKeyVUZOCDCUGWYJFV-UHFFFAOYSA-N
MW197.13 g/mol
LogP2.07
Rot. Bonds4

About 1,1-bis(2-chloroethyl)pyrrolidin-1-ium

1,1-bis(2-chloroethyl)pyrrolidin-1-ium (PubChem CID 3025368) has the molecular formula C8H16Cl2N+ and a molecular weight of 197.13 g/mol. Its IUPAC name is 1,1-bis(2-chloroethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1,1-bis(2-chloroethyl)pyrrolidin-1-ium
PubChem CID3025368
Molecular FormulaC8H16Cl2N+
Molecular Weight197.13 g/mol
Exact Mass196.07
IUPAC Name1,1-bis(2-chloroethyl)pyrrolidin-1-ium
SMILESClCC[N+]1(CCCl)CCCC1
InChIInChI=1S/C8H16Cl2N/c9-3-7-11(8-4-10)5-1-2-6-11/h1-8H2/q+1
InChIKeyVUZOCDCUGWYJFV-UHFFFAOYSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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(2-chloroethyl)pyrrolidin-1-ium?
The IUPAC name of 1,1-bis(2-chloroethyl)pyrrolidin-1-ium (CID 3025368) is 1,1-bis(2-chloroethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1,1-bis(2-chloroethyl)pyrrolidin-1-ium?
The canonical SMILES for 1,1-bis(2-chloroethyl)pyrrolidin-1-ium is ClCC[N+]1(CCCl)CCCC1.
What is the InChIKey of 1,1-bis(2-chloroethyl)pyrrolidin-1-ium?
The InChIKey is VUZOCDCUGWYJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2N/c9-3-7-11(8-4-10)5-1-2-6-11/h1-8H2/q+1.
What are the key properties of 1,1-bis(2-chloroethyl)pyrrolidin-1-ium?
1,1-bis(2-chloroethyl)pyrrolidin-1-ium has a molecular weight of 197.13 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-chloroethyl)pyrrolidin-1-ium is sourced from PubChem (CID 3025368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).