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

C8H16Cl3N — CID 3025367

IUPAC1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride
SMILESClCC[N+]1(CCCl)CCCC1.[Cl-]
InChIInChI=1S/C8H16Cl2N.ClH/c9-3-7-11(8-4-10)5-1-2-6-11;/h1-8H2;1H/q+1;/p-1
InChIKeyGATYSSLIAAOHEO-UHFFFAOYSA-M
MW232.58 g/mol
LogP-0.92
Rot. Bonds4

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

1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride (PubChem CID 3025367) has the molecular formula C8H16Cl3N and a molecular weight of 232.58 g/mol. Its IUPAC name is 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride.

Molecular Properties

Compound Name1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride
PubChem CID3025367
Molecular FormulaC8H16Cl3N
Molecular Weight232.58 g/mol
Exact Mass231.03
IUPAC Name1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride
SMILESClCC[N+]1(CCCl)CCCC1.[Cl-]
InChIInChI=1S/C8H16Cl2N.ClH/c9-3-7-11(8-4-10)5-1-2-6-11;/h1-8H2;1H/q+1;/p-1
InChIKeyGATYSSLIAAOHEO-UHFFFAOYSA-M
XLogP-0.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 5-0.92
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 chloride?
The IUPAC name of 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride (CID 3025367) is 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride.
What is the SMILES notation for 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride?
The canonical SMILES for 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride is ClCC[N+]1(CCCl)CCCC1.[Cl-].
What is the InChIKey of 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride?
The InChIKey is GATYSSLIAAOHEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16Cl2N.ClH/c9-3-7-11(8-4-10)5-1-2-6-11;/h1-8H2;1H/q+1;/p-1.
What are the key properties of 1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride?
1,1-bis(2-chloroethyl)pyrrolidin-1-ium chloride has a molecular weight of 232.58 g/mol, XLogP of -0.92, 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 chloride is sourced from PubChem (CID 3025367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).