1-benzylidenepyrrolidin-1-ium perchlorate

C11H14ClNO4 — CID 10967224

IUPAC1-benzylidenepyrrolidin-1-ium perchlorate
SMILESC(c1ccccc1)=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H14N.ClHO4/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;2-1(3,4)5/h1-3,6-7,10H,4-5,8-9H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyPZSVETUHKKOCNW-UHFFFAOYSA-M
MW259.69 g/mol
LogP-2.84
Rot. Bonds1

About 1-benzylidenepyrrolidin-1-ium perchlorate

1-benzylidenepyrrolidin-1-ium perchlorate (PubChem CID 10967224) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 1-benzylidenepyrrolidin-1-ium perchlorate.

Molecular Properties

Compound Name1-benzylidenepyrrolidin-1-ium perchlorate
PubChem CID10967224
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name1-benzylidenepyrrolidin-1-ium perchlorate
SMILESC(c1ccccc1)=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H14N.ClHO4/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;2-1(3,4)5/h1-3,6-7,10H,4-5,8-9H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyPZSVETUHKKOCNW-UHFFFAOYSA-M
XLogP-2.84
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 5-2.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 68985344
CID 57450570
CID 57450570
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CID 158944156
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Frequently Asked Questions

What is the IUPAC name of 1-benzylidenepyrrolidin-1-ium perchlorate?
The IUPAC name of 1-benzylidenepyrrolidin-1-ium perchlorate (CID 10967224) is 1-benzylidenepyrrolidin-1-ium perchlorate.
What is the SMILES notation for 1-benzylidenepyrrolidin-1-ium perchlorate?
The canonical SMILES for 1-benzylidenepyrrolidin-1-ium perchlorate is C(c1ccccc1)=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-benzylidenepyrrolidin-1-ium perchlorate?
The InChIKey is PZSVETUHKKOCNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N.ClHO4/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;2-1(3,4)5/h1-3,6-7,10H,4-5,8-9H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-benzylidenepyrrolidin-1-ium perchlorate?
1-benzylidenepyrrolidin-1-ium perchlorate has a molecular weight of 259.69 g/mol, XLogP of -2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidenepyrrolidin-1-ium perchlorate is sourced from PubChem (CID 10967224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).