1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride

C11H18Cl2N2 — CID 134988973

IUPAC1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride
SMILESCl/C(=C\C=[N+]1CCCC1)N1CCCC1.[Cl-]
InChIInChI=1S/C11H18ClN2.ClH/c12-11(14-8-3-4-9-14)5-10-13-6-1-2-7-13;/h5,10H,1-4,6-9H2;1H/q+1;/p-1
InChIKeyJTECYJHJLNVDOK-UHFFFAOYSA-M
MW249.18 g/mol
LogP-0.96
Rot. Bonds2

About 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride

1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride (PubChem CID 134988973) has the molecular formula C11H18Cl2N2 and a molecular weight of 249.18 g/mol. Its IUPAC name is 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride.

Molecular Properties

Compound Name1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride
PubChem CID134988973
Molecular FormulaC11H18Cl2N2
Molecular Weight249.18 g/mol
Exact Mass248.08
IUPAC Name1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride
SMILESCl/C(=C\C=[N+]1CCCC1)N1CCCC1.[Cl-]
InChIInChI=1S/C11H18ClN2.ClH/c12-11(14-8-3-4-9-14)5-10-13-6-1-2-7-13;/h5,10H,1-4,6-9H2;1H/q+1;/p-1
InChIKeyJTECYJHJLNVDOK-UHFFFAOYSA-M
XLogP-0.96
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride?
The IUPAC name of 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride (CID 134988973) is 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride.
What is the SMILES notation for 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride?
The canonical SMILES for 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride is Cl/C(=C\C=[N+]1CCCC1)N1CCCC1.[Cl-].
What is the InChIKey of 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride?
The InChIKey is JTECYJHJLNVDOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18ClN2.ClH/c12-11(14-8-3-4-9-14)5-10-13-6-1-2-7-13;/h5,10H,1-4,6-9H2;1H/q+1;/p-1.
What are the key properties of 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride?
1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride has a molecular weight of 249.18 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-chloro-3-pyrrolidin-1-ium-1-ylideneprop-1-enyl]pyrrolidine chloride is sourced from PubChem (CID 134988973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).