2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide

C10H21IN2O3 — CID 54584457

IUPAC2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
SMILESCOCCOC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H21N2O3.HI/c1-12(2)6-4-11(5-7-12)10(13)15-9-8-14-3;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyOCMNBNMAFWRQCQ-UHFFFAOYSA-M
MW344.19 g/mol
LogP-2.83
Rot. Bonds3

About 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide

2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide (PubChem CID 54584457) has the molecular formula C10H21IN2O3 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide.

Molecular Properties

Compound Name2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
PubChem CID54584457
Molecular FormulaC10H21IN2O3
Molecular Weight344.19 g/mol
Exact Mass344.06
IUPAC Name2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide
SMILESCOCCOC(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C10H21N2O3.HI/c1-12(2)6-4-11(5-7-12)10(13)15-9-8-14-3;/h4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyOCMNBNMAFWRQCQ-UHFFFAOYSA-M
XLogP-2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 5-2.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
The IUPAC name of 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide (CID 54584457) is 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide.
What is the SMILES notation for 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
The canonical SMILES for 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide is COCCOC(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
The InChIKey is OCMNBNMAFWRQCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2O3.HI/c1-12(2)6-4-11(5-7-12)10(13)15-9-8-14-3;/h4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide?
2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide has a molecular weight of 344.19 g/mol, XLogP of -2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide is sourced from PubChem (CID 54584457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).