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

C12H19IN2O+2 — CID 7244694

IUPAC1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
SMILESIc1ccc(OCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C12H17IN2O/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2/p+2
InChIKeyWJJQCUSDKDWEAM-UHFFFAOYSA-P
MW334.20 g/mol
LogP-0.87
Rot. Bonds4

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

1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium (PubChem CID 7244694) has the molecular formula C12H19IN2O+2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
PubChem CID7244694
Molecular FormulaC12H19IN2O+2
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
SMILESIc1ccc(OCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C12H17IN2O/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2/p+2
InChIKeyWJJQCUSDKDWEAM-UHFFFAOYSA-P
XLogP-0.87
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 5-0.87
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-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7479388
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
CID 6939219
1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
CID 7244689
1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
CID 2194699
1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446273
1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium
CID 7439746
1-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7442998
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium (CID 7244694) is 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium is Ic1ccc(OCC[NH+]2CC[NH2+]CC2)cc1.
What is the InChIKey of 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is WJJQCUSDKDWEAM-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H17IN2O/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2/p+2.
What are the key properties of 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium?
1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 334.20 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7244694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).