1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium

C14H23IN2O+2 — CID 7479388

IUPAC1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCOc2ccc(I)cc2)CC1
InChIInChI=1S/C14H21IN2O/c1-2-16-7-9-17(10-8-16)11-12-18-14-5-3-13(15)4-6-14/h3-6H,2,7-12H2,1H3/p+2
InChIKeyWEYRDWWFCJYKOR-UHFFFAOYSA-P
MW362.26 g/mol
LogP-0.53
Rot. Bonds5

About 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium

1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium (PubChem CID 7479388) has the molecular formula C14H23IN2O+2 and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
PubChem CID7479388
Molecular FormulaC14H23IN2O+2
Molecular Weight362.26 g/mol
Exact Mass362.08
IUPAC Name1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCOc2ccc(I)cc2)CC1
InChIInChI=1S/C14H21IN2O/c1-2-16-7-9-17(10-8-16)11-12-18-14-5-3-13(15)4-6-14/h3-6H,2,7-12H2,1H3/p+2
InChIKeyWEYRDWWFCJYKOR-UHFFFAOYSA-P
XLogP-0.53
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7244694
1-ethyl-4-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484376
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
CID 7126678
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
CID 7479408
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446273
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine
CID 1300408

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium (CID 7479388) is 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium is CC[NH+]1CC[NH+](CCOc2ccc(I)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is WEYRDWWFCJYKOR-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21IN2O/c1-2-16-7-9-17(10-8-16)11-12-18-14-5-3-13(15)4-6-14/h3-6H,2,7-12H2,1H3/p+2.
What are the key properties of 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 362.26 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7479388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).