dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)

C12H21F6N3O4 — CID 161085060

IUPACdimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+](C)CC[NH+]1CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H19N3.2C2HF3O2/c1-10(2)7-8-11-5-3-9-4-6-11;2*3-2(4,5)1(6)7/h9H,3-8H2,1-2H3;2*(H,6,7)
InChIKeyUGJYYMSKHCBSNM-UHFFFAOYSA-N
MW385.31 g/mol
LogP-4.78
Rot. Bonds3

About dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)

dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 161085060) has the molecular formula C12H21F6N3O4 and a molecular weight of 385.31 g/mol. Its IUPAC name is dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namedimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)
PubChem CID161085060
Molecular FormulaC12H21F6N3O4
Molecular Weight385.31 g/mol
Exact Mass385.14
IUPAC Namedimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+](C)CC[NH+]1CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H19N3.2C2HF3O2/c1-10(2)7-8-11-5-3-9-4-6-11;2*3-2(4,5)1(6)7/h9H,3-8H2,1-2H3;2*(H,6,7)
InChIKeyUGJYYMSKHCBSNM-UHFFFAOYSA-N
XLogP-4.78
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 5-4.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate) (CID 161085060) is dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate) is C[NH+](C)CC[NH+]1CCNCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is UGJYYMSKHCBSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3.2C2HF3O2/c1-10(2)7-8-11-5-3-9-4-6-11;2*3-2(4,5)1(6)7/h9H,3-8H2,1-2H3;2*(H,6,7).
What are the key properties of dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate)?
dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 385.31 g/mol, XLogP of -4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-piperazin-1-ium-1-ylethyl)azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 161085060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).