1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium

C13H22Cl2N+ — CID 45489364

IUPAC1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium
SMILESC/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1
InChIInChI=1S/C13H22Cl2N/c1-12(14)6-10-16(11-7-13(2)15)8-4-3-5-9-16/h6-7H,3-5,8-11H2,1-2H3/q+1/b12-6+,13-7+
InChIKeyVWKAFZBPKAEOSO-PWHKKFIBSA-N
MW263.23 g/mol
LogP4.27
Rot. Bonds4

About 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium

1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium (PubChem CID 45489364) has the molecular formula C13H22Cl2N+ and a molecular weight of 263.23 g/mol. Its IUPAC name is 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium.

Molecular Properties

Compound Name1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium
PubChem CID45489364
Molecular FormulaC13H22Cl2N+
Molecular Weight263.23 g/mol
Exact Mass262.11
IUPAC Name1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium
SMILESC/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1
InChIInChI=1S/C13H22Cl2N/c1-12(14)6-10-16(11-7-13(2)15)8-4-3-5-9-16/h6-7H,3-5,8-11H2,1-2H3/q+1/b12-6+,13-7+
InChIKeyVWKAFZBPKAEOSO-PWHKKFIBSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium?
The IUPAC name of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium (CID 45489364) is 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium.
What is the SMILES notation for 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium?
The canonical SMILES for 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium is C/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1.
What is the InChIKey of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium?
The InChIKey is VWKAFZBPKAEOSO-PWHKKFIBSA-N. The full InChI is InChI=1S/C13H22Cl2N/c1-12(14)6-10-16(11-7-13(2)15)8-4-3-5-9-16/h6-7H,3-5,8-11H2,1-2H3/q+1/b12-6+,13-7+.
What are the key properties of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium?
1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium has a molecular weight of 263.23 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium is sourced from PubChem (CID 45489364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).