4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide

C14H22BrIN2 — CID 127039018

IUPAC4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2ccc(Br)cc2)CC1.[I-]
InChIInChI=1S/C14H22BrN2.HI/c1-3-17(4-2)11-9-16(10-12-17)14-7-5-13(15)6-8-14;/h5-8H,3-4,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyWKGILAYAHKJJMR-UHFFFAOYSA-M
MW425.15 g/mol
LogP0.13
Rot. Bonds3

About 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide

4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide (PubChem CID 127039018) has the molecular formula C14H22BrIN2 and a molecular weight of 425.15 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide.

Molecular Properties

Compound Name4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide
PubChem CID127039018
Molecular FormulaC14H22BrIN2
Molecular Weight425.15 g/mol
Exact Mass424.00
IUPAC Name4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide
SMILESCC[N+]1(CC)CCN(c2ccc(Br)cc2)CC1.[I-]
InChIInChI=1S/C14H22BrN2.HI/c1-3-17(4-2)11-9-16(10-12-17)14-7-5-13(15)6-8-14;/h5-8H,3-4,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyWKGILAYAHKJJMR-UHFFFAOYSA-M
XLogP0.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.15
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
The IUPAC name of 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide (CID 127039018) is 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide.
What is the SMILES notation for 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
The canonical SMILES for 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide is CC[N+]1(CC)CCN(c2ccc(Br)cc2)CC1.[I-].
What is the InChIKey of 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
The InChIKey is WKGILAYAHKJJMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22BrN2.HI/c1-3-17(4-2)11-9-16(10-12-17)14-7-5-13(15)6-8-14;/h5-8H,3-4,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide?
4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide has a molecular weight of 425.15 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1,1-diethylpiperazin-1-ium iodide is sourced from PubChem (CID 127039018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).