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

C13H22Cl3N — CID 45489363

IUPAC1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride
SMILESC/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1.[Cl-]
InChIInChI=1S/C13H22Cl2N.ClH/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;1H/q+1;/p-1/b12-6+,13-7+;
InChIKeyNKGLZBNEHXAHPI-FSRDMIDLSA-M
MW298.69 g/mol
LogP1.28
Rot. Bonds4

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

1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride (PubChem CID 45489363) has the molecular formula C13H22Cl3N and a molecular weight of 298.69 g/mol. Its IUPAC name is 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride
PubChem CID45489363
Molecular FormulaC13H22Cl3N
Molecular Weight298.69 g/mol
Exact Mass297.08
IUPAC Name1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride
SMILESC/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1.[Cl-]
InChIInChI=1S/C13H22Cl2N.ClH/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;1H/q+1;/p-1/b12-6+,13-7+;
InChIKeyNKGLZBNEHXAHPI-FSRDMIDLSA-M
XLogP1.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 51.28
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 chloride?
The IUPAC name of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride (CID 45489363) is 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride.
What is the SMILES notation for 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride?
The canonical SMILES for 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride is C/C(Cl)=C\C[N+]1(C/C=C(\C)Cl)CCCCC1.[Cl-].
What is the InChIKey of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride?
The InChIKey is NKGLZBNEHXAHPI-FSRDMIDLSA-M. The full InChI is InChI=1S/C13H22Cl2N.ClH/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;1H/q+1;/p-1/b12-6+,13-7+;.
What are the key properties of 1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride?
1,1-bis[(E)-3-chlorobut-2-enyl]piperidin-1-ium chloride has a molecular weight of 298.69 g/mol, XLogP of 1.28, 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 chloride is sourced from PubChem (CID 45489363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).