1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine

C11H18ClN2+ — CID 91210360

IUPAC1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine
SMILESClC(=CN1CCCC1)C=[N+]1CCCC1
InChIInChI=1S/C11H18ClN2/c12-11(9-13-5-1-2-6-13)10-14-7-3-4-8-14/h9-10H,1-8H2/q+1
InChIKeyOMOJRPOHGQYAIP-UHFFFAOYSA-N
MW213.73 g/mol
LogP2.04
Rot. Bonds2

About 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine

1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine (PubChem CID 91210360) has the molecular formula C11H18ClN2+ and a molecular weight of 213.73 g/mol. Its IUPAC name is 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine
PubChem CID91210360
Molecular FormulaC11H18ClN2+
Molecular Weight213.73 g/mol
Exact Mass213.12
IUPAC Name1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine
SMILESClC(=CN1CCCC1)C=[N+]1CCCC1
InChIInChI=1S/C11H18ClN2/c12-11(9-13-5-1-2-6-13)10-14-7-3-4-8-14/h9-10H,1-8H2/q+1
InChIKeyOMOJRPOHGQYAIP-UHFFFAOYSA-N
XLogP2.04
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine?
The IUPAC name of 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine (CID 91210360) is 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine.
What is the SMILES notation for 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine?
The canonical SMILES for 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine is ClC(=CN1CCCC1)C=[N+]1CCCC1.
What is the InChIKey of 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine?
The InChIKey is OMOJRPOHGQYAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN2/c12-11(9-13-5-1-2-6-13)10-14-7-3-4-8-14/h9-10H,1-8H2/q+1.
What are the key properties of 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine?
1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine has a molecular weight of 213.73 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl)pyrrolidine is sourced from PubChem (CID 91210360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).