1-propan-2-ylidenepyrrolidin-1-ium

C7H14N+ — CID 13062561

IUPAC1-propan-2-ylidenepyrrolidin-1-ium
SMILESCC(C)=[N+]1CCCC1
InChIInChI=1S/C7H14N/c1-7(2)8-5-3-4-6-8/h3-6H2,1-2H3/q+1
InChIKeyQTSHQIIAYMNPCP-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.27
Rot. Bonds

About 1-propan-2-ylidenepyrrolidin-1-ium

1-propan-2-ylidenepyrrolidin-1-ium (PubChem CID 13062561) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is 1-propan-2-ylidenepyrrolidin-1-ium.

Molecular Properties

Compound Name1-propan-2-ylidenepyrrolidin-1-ium
PubChem CID13062561
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name1-propan-2-ylidenepyrrolidin-1-ium
SMILESCC(C)=[N+]1CCCC1
InChIInChI=1S/C7H14N/c1-7(2)8-5-3-4-6-8/h3-6H2,1-2H3/q+1
InChIKeyQTSHQIIAYMNPCP-UHFFFAOYSA-N
XLogP1.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-propan-2-ylidenepyrrolidin-1-ium?
The IUPAC name of 1-propan-2-ylidenepyrrolidin-1-ium (CID 13062561) is 1-propan-2-ylidenepyrrolidin-1-ium.
What is the SMILES notation for 1-propan-2-ylidenepyrrolidin-1-ium?
The canonical SMILES for 1-propan-2-ylidenepyrrolidin-1-ium is CC(C)=[N+]1CCCC1.
What is the InChIKey of 1-propan-2-ylidenepyrrolidin-1-ium?
The InChIKey is QTSHQIIAYMNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N/c1-7(2)8-5-3-4-6-8/h3-6H2,1-2H3/q+1.
What are the key properties of 1-propan-2-ylidenepyrrolidin-1-ium?
1-propan-2-ylidenepyrrolidin-1-ium has a molecular weight of 112.20 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylidenepyrrolidin-1-ium is sourced from PubChem (CID 13062561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).