bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)

C16H30F6N4O4 — CID 173177791

IUPACbis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(C)CCNCC1.C[N+]1(C)CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C6H15N2.2C2HF3O2/c2*1-8(2)5-3-7-4-6-8;2*3-2(4,5)1(6)7/h2*7H,3-6H2,1-2H3;2*(H,6,7)/q2*+1;;/p-2
InChIKeyRIUMPFSEVPBSTN-UHFFFAOYSA-L
MW456.43 g/mol
LogP-2.07
Rot. Bonds

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

bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate) (PubChem CID 173177791) has the molecular formula C16H30F6N4O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)
PubChem CID173177791
Molecular FormulaC16H30F6N4O4
Molecular Weight456.43 g/mol
Exact Mass456.22
IUPAC Namebis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)
SMILESC[N+]1(C)CCNCC1.C[N+]1(C)CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/2C6H15N2.2C2HF3O2/c2*1-8(2)5-3-7-4-6-8;2*3-2(4,5)1(6)7/h2*7H,3-6H2,1-2H3;2*(H,6,7)/q2*+1;;/p-2
InChIKeyRIUMPFSEVPBSTN-UHFFFAOYSA-L
XLogP-2.07
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate) (CID 173177791) is bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate) is C[N+]1(C)CCNCC1.C[N+]1(C)CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)?
The InChIKey is RIUMPFSEVPBSTN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H15N2.2C2HF3O2/c2*1-8(2)5-3-7-4-6-8;2*3-2(4,5)1(6)7/h2*7H,3-6H2,1-2H3;2*(H,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate)?
bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate) has a molecular weight of 456.43 g/mol, XLogP of -2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dimethylpiperazin-1-ium);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 173177791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).