bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)

C20H40F6N6O4 — CID 173112041

IUPACbis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)
SMILESCC[N+]1(N(C)C)CCNCC1.CC[N+]1(N(C)C)CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C8H20N3.2C2HF3O2/c2*1-4-11(10(2)3)7-5-9-6-8-11;2*3-2(4,5)1(6)7/h2*9H,4-8H2,1-3H3;2*(H,6,7)/q2*+1;;/p-2
InChIKeyLUZLGFHTUVKJOO-UHFFFAOYSA-L
MW542.57 g/mol
LogP-1.60
Rot. Bonds4

About bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)

bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate) (PubChem CID 173112041) has the molecular formula C20H40F6N6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)
PubChem CID173112041
Molecular FormulaC20H40F6N6O4
Molecular Weight542.57 g/mol
Exact Mass542.30
IUPAC Namebis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)
SMILESCC[N+]1(N(C)C)CCNCC1.CC[N+]1(N(C)C)CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C8H20N3.2C2HF3O2/c2*1-4-11(10(2)3)7-5-9-6-8-11;2*3-2(4,5)1(6)7/h2*9H,4-8H2,1-3H3;2*(H,6,7)/q2*+1;;/p-2
InChIKeyLUZLGFHTUVKJOO-UHFFFAOYSA-L
XLogP-1.60
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate) (CID 173112041) is bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate) is CC[N+]1(N(C)C)CCNCC1.CC[N+]1(N(C)C)CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)?
The InChIKey is LUZLGFHTUVKJOO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H20N3.2C2HF3O2/c2*1-4-11(10(2)3)7-5-9-6-8-11;2*3-2(4,5)1(6)7/h2*9H,4-8H2,1-3H3;2*(H,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate)?
bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate) has a molecular weight of 542.57 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-N,N-dimethylpiperazin-1-ium-1-amine);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 173112041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).