1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine

C12H21N2+ — CID 57379894

IUPAC1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine
SMILESC/C(=C\C=[N+]1CCCC1)N1CCCC1
InChIInChI=1S/C12H21N2/c1-12(14-9-4-5-10-14)6-11-13-7-2-3-8-13/h6,11H,2-5,7-10H2,1H3/q+1
InChIKeyHZXNCXJVPXFBBK-UHFFFAOYSA-N
MW193.31 g/mol
LogP1.86
Rot. Bonds2

About 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine

1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine (PubChem CID 57379894) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine
PubChem CID57379894
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine
SMILESC/C(=C\C=[N+]1CCCC1)N1CCCC1
InChIInChI=1S/C12H21N2/c1-12(14-9-4-5-10-14)6-11-13-7-2-3-8-13/h6,11H,2-5,7-10H2,1H3/q+1
InChIKeyHZXNCXJVPXFBBK-UHFFFAOYSA-N
XLogP1.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.86
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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Related Compounds

3-pyrrolidin-1-ylbut-2-enoic acid
CID 54339396
1-[(E)-4-pyrrolidin-1-ium-1-ylidenepent-2-en-2-yl]pyrrolidine iodide
CID 54603244
1-[(Z)-1-nitroprop-1-en-2-yl]pyrrolidine
CID 58723509
1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
CID 6434856
1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
CID 21116682
1-(3-piperidin-1-ium-1-ylideneprop-1-enyl)piperidine perchlorate
CID 71356625
1-[(E)-4,4,4-trifluorobut-2-en-2-yl]pyrrolidine
CID 129271802
acetaldehyde;1-pyrrolidin-1-ylethanone
CID 144643682
(E)-5-piperidin-1-ylhex-4-en-3-one
CID 13378810
1-[(E)-hex-2-en-2-yl]pyrrolidine
CID 18511196
4-methyl-1-pyrrolidin-1-ylpent-3-ene-1,2-dione
CID 150340291
ethene;1-pyrrolidin-1-ylethanone
CID 155736333

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine?
The IUPAC name of 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine (CID 57379894) is 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine?
The canonical SMILES for 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine is C/C(=C\C=[N+]1CCCC1)N1CCCC1.
What is the InChIKey of 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine?
The InChIKey is HZXNCXJVPXFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-12(14-9-4-5-10-14)6-11-13-7-2-3-8-13/h6,11H,2-5,7-10H2,1H3/q+1.
What are the key properties of 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine?
1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine has a molecular weight of 193.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine is sourced from PubChem (CID 57379894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).