2-piperazin-1-ium-1-ylethyl 3-iodopropanoate

C9H18IN2O2+ — CID 162508293

IUPAC2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
SMILESO=C(CCI)OCC[NH+]1CCNCC1
InChIInChI=1S/C9H17IN2O2/c10-2-1-9(13)14-8-7-12-5-3-11-4-6-12/h11H,1-8H2/p+1
InChIKeyWKCQMTKLYAPYQH-UHFFFAOYSA-O
MW313.16 g/mol
LogP-1.16
Rot. Bonds5

About 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate

2-piperazin-1-ium-1-ylethyl 3-iodopropanoate (PubChem CID 162508293) has the molecular formula C9H18IN2O2+ and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate.

Molecular Properties

Compound Name2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
PubChem CID162508293
Molecular FormulaC9H18IN2O2+
Molecular Weight313.16 g/mol
Exact Mass313.04
IUPAC Name2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
SMILESO=C(CCI)OCC[NH+]1CCNCC1
InChIInChI=1S/C9H17IN2O2/c10-2-1-9(13)14-8-7-12-5-3-11-4-6-12/h11H,1-8H2/p+1
InChIKeyWKCQMTKLYAPYQH-UHFFFAOYSA-O
XLogP-1.16
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
CID 162508067
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-piperazin-1-ium-1-ylpropanoate bromide
CID 144662453
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
CID 162508088
2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
CID 162509353
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
butyl 3-iodopropanoate
CID 21163188
bis(2-aminoethyl) butanedioate
CID 12073124
ethyl 3-iodopropanoate
CID 10911297
ethyl 3-(azetidin-1-ium-1-yl)propanoate
CID 40784863
iodo 3-iodopropanoate
CID 57144880
2-piperidin-4-ylethyl butanoate
CID 174737441
4-oxo-4-(2-piperidin-4-ylethoxy)butanoic acid
CID 175797428

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate?
The IUPAC name of 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate (CID 162508293) is 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate.
What is the SMILES notation for 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate?
The canonical SMILES for 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate is O=C(CCI)OCC[NH+]1CCNCC1.
What is the InChIKey of 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate?
The InChIKey is WKCQMTKLYAPYQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17IN2O2/c10-2-1-9(13)14-8-7-12-5-3-11-4-6-12/h11H,1-8H2/p+1.
What are the key properties of 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate?
2-piperazin-1-ium-1-ylethyl 3-iodopropanoate has a molecular weight of 313.16 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ium-1-ylethyl 3-iodopropanoate is sourced from PubChem (CID 162508293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).