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

C26H36F2I2N2O2 — CID 3052026

IUPAC2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide
SMILESCC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[I-].[I-]
InChIInChI=1S/C26H36F2N2O2.2HI/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;2*1H/q+2;;/p-2
InChIKeyBBSFFKOXXXEWRS-UHFFFAOYSA-L
MW700.39 g/mol
LogP-1.65
Rot. Bonds9

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

2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide (PubChem CID 3052026) has the molecular formula C26H36F2I2N2O2 and a molecular weight of 700.39 g/mol. Its IUPAC name is 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide.

Molecular Properties

Compound Name2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide
PubChem CID3052026
Molecular FormulaC26H36F2I2N2O2
Molecular Weight700.39 g/mol
Exact Mass700.08
IUPAC Name2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide
SMILESCC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[I-].[I-]
InChIInChI=1S/C26H36F2N2O2.2HI/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;2*1H/q+2;;/p-2
InChIKeyBBSFFKOXXXEWRS-UHFFFAOYSA-L
XLogP-1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.39
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 diiodide?
The IUPAC name of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide (CID 3052026) is 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide.
What is the SMILES notation for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide?
The canonical SMILES for 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide is CC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[I-].[I-].
What is the InChIKey of 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide?
The InChIKey is BBSFFKOXXXEWRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H36F2N2O2.2HI/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;2*1H/q+2;;/p-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 diiodide?
2-[4-[4,4-bis(4-fluorophenyl)butyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl acetate diiodide has a molecular weight of 700.39 g/mol, XLogP of -1.65, 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 diiodide is sourced from PubChem (CID 3052026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).