ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide

C14H29IN2O2 — CID 3065843

IUPACethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide
SMILESCCOC(=O)C(C(C)C)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C14H29N2O2.HI/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2;/h12-13H,6-11H2,1-5H3;1H/q+1;/p-1
InChIKeyGIUFSUQROKWWPL-UHFFFAOYSA-M
MW384.30 g/mol
LogP-1.64
Rot. Bonds5

About ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide

ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide (PubChem CID 3065843) has the molecular formula C14H29IN2O2 and a molecular weight of 384.30 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide
PubChem CID3065843
Molecular FormulaC14H29IN2O2
Molecular Weight384.30 g/mol
Exact Mass384.13
IUPAC Nameethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide
SMILESCCOC(=O)C(C(C)C)N1CC[N+](C)(CC)CC1.[I-]
InChIInChI=1S/C14H29N2O2.HI/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2;/h12-13H,6-11H2,1-5H3;1H/q+1;/p-1
InChIKeyGIUFSUQROKWWPL-UHFFFAOYSA-M
XLogP-1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide?
The IUPAC name of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide (CID 3065843) is ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide.
What is the SMILES notation for ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide?
The canonical SMILES for ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide is CCOC(=O)C(C(C)C)N1CC[N+](C)(CC)CC1.[I-].
What is the InChIKey of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide?
The InChIKey is GIUFSUQROKWWPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29N2O2.HI/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2;/h12-13H,6-11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide?
ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide has a molecular weight of 384.30 g/mol, XLogP of -1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate iodide is sourced from PubChem (CID 3065843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).