1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate

C13H21ClN2O4 — CID 6437298

IUPAC1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate
SMILESC(/C=C/C=C/N1CCCC1)=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H21N2.ClHO4/c1(2-8-14-10-4-5-11-14)3-9-15-12-6-7-13-15;2-1(3,4)5/h1-3,8-9H,4-7,10-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyIOPYAHCREUTVQD-UHFFFAOYSA-M
MW304.77 g/mol
LogP-2.73
Rot. Bonds3

About 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate

1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate (PubChem CID 6437298) has the molecular formula C13H21ClN2O4 and a molecular weight of 304.77 g/mol. Its IUPAC name is 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate.

Molecular Properties

Compound Name1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate
PubChem CID6437298
Molecular FormulaC13H21ClN2O4
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Name1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate
SMILESC(/C=C/C=C/N1CCCC1)=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H21N2.ClHO4/c1(2-8-14-10-4-5-11-14)3-9-15-12-6-7-13-15;2-1(3,4)5/h1-3,8-9H,4-7,10-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyIOPYAHCREUTVQD-UHFFFAOYSA-M
XLogP-2.73
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate?
The IUPAC name of 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate (CID 6437298) is 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate.
What is the SMILES notation for 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate?
The canonical SMILES for 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate is C(/C=C/C=C/N1CCCC1)=[N+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate?
The InChIKey is IOPYAHCREUTVQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2.ClHO4/c1(2-8-14-10-4-5-11-14)3-9-15-12-6-7-13-15;2-1(3,4)5/h1-3,8-9H,4-7,10-13H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate?
1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate has a molecular weight of 304.77 g/mol, XLogP of -2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine perchlorate is sourced from PubChem (CID 6437298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).