2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate

C26H36F2N2O2+2 — CID 1032684

IUPAC2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate
SMILESCC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H36F2N2O2/c1-21(31)32-20-19-30(3)17-15-29(2,16-18-30)14-4-5-26(22-6-10-24(27)11-7-22)23-8-12-25(28)13-9-23/h6-13,26H,4-5,14-20H2,1-3H3/q+2
InChIKeyBWXNPJQLMDRDSD-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.35
Rot. Bonds9

About 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate

2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate (PubChem CID 1032684) has the molecular formula C26H36F2N2O2+2 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate
PubChem CID1032684
Molecular FormulaC26H36F2N2O2+2
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate
SMILESCC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H36F2N2O2/c1-21(31)32-20-19-30(3)17-15-29(2,16-18-30)14-4-5-26(22-6-10-24(27)11-7-22)23-8-12-25(28)13-9-23/h6-13,26H,4-5,14-20H2,1-3H3/q+2
InChIKeyBWXNPJQLMDRDSD-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
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 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate (CID 1032684) is 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate is CC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate?
The InChIKey is BWXNPJQLMDRDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O2/c1-21(31)32-20-19-30(3)17-15-29(2,16-18-30)14-4-5-26(22-6-10-24(27)11-7-22)23-8-12-25(28)13-9-23/h6-13,26H,4-5,14-20H2,1-3H3/q+2.
What are the key properties of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate?
2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate has a molecular weight of 446.58 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate is sourced from PubChem (CID 1032684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).