bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride

C24H54Cl2N4 — CID 159401690

IUPACbis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride
SMILESCCC1(CC)CNCC[N+]1(CC)CC.CCC1(CC)CNCC[N+]1(CC)CC.[Cl-].[Cl-]
InChIInChI=1S/2C12H27N2.2ClH/c2*1-5-12(6-2)11-13-9-10-14(12,7-3)8-4;;/h2*13H,5-11H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyLNKOMIKMNNEMEQ-UHFFFAOYSA-L
MW469.63 g/mol
LogP-1.98
Rot. Bonds8

About bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride

bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride (PubChem CID 159401690) has the molecular formula C24H54Cl2N4 and a molecular weight of 469.63 g/mol. Its IUPAC name is bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride.

Molecular Properties

Compound Namebis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride
PubChem CID159401690
Molecular FormulaC24H54Cl2N4
Molecular Weight469.63 g/mol
Exact Mass468.37
IUPAC Namebis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride
SMILESCCC1(CC)CNCC[N+]1(CC)CC.CCC1(CC)CNCC[N+]1(CC)CC.[Cl-].[Cl-]
InChIInChI=1S/2C12H27N2.2ClH/c2*1-5-12(6-2)11-13-9-10-14(12,7-3)8-4;;/h2*13H,5-11H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyLNKOMIKMNNEMEQ-UHFFFAOYSA-L
XLogP-1.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride?
The IUPAC name of bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride (CID 159401690) is bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride.
What is the SMILES notation for bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride?
The canonical SMILES for bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride is CCC1(CC)CNCC[N+]1(CC)CC.CCC1(CC)CNCC[N+]1(CC)CC.[Cl-].[Cl-].
What is the InChIKey of bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride?
The InChIKey is LNKOMIKMNNEMEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H27N2.2ClH/c2*1-5-12(6-2)11-13-9-10-14(12,7-3)8-4;;/h2*13H,5-11H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride?
bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride has a molecular weight of 469.63 g/mol, XLogP of -1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2-tetraethylpiperazin-1-ium) dichloride is sourced from PubChem (CID 159401690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).