ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride

C9H19ClN2O2 — CID 24842330

IUPACethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride
SMILESCCOC(=O)C[N+]1(C)CCNCC1.[Cl-]
InChIInChI=1S/C9H19N2O2.ClH/c1-3-13-9(12)8-11(2)6-4-10-5-7-11;/h10H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyLXRVWXOZZPWVLQ-UHFFFAOYSA-M
MW222.72 g/mol
LogP-3.40
Rot. Bonds3

About ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride

ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride (PubChem CID 24842330) has the molecular formula C9H19ClN2O2 and a molecular weight of 222.72 g/mol. Its IUPAC name is ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride.

Molecular Properties

Compound Nameethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride
PubChem CID24842330
Molecular FormulaC9H19ClN2O2
Molecular Weight222.72 g/mol
Exact Mass222.11
IUPAC Nameethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride
SMILESCCOC(=O)C[N+]1(C)CCNCC1.[Cl-]
InChIInChI=1S/C9H19N2O2.ClH/c1-3-13-9(12)8-11(2)6-4-10-5-7-11;/h10H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyLXRVWXOZZPWVLQ-UHFFFAOYSA-M
XLogP-3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride?
The IUPAC name of ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride (CID 24842330) is ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride.
What is the SMILES notation for ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride?
The canonical SMILES for ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride is CCOC(=O)C[N+]1(C)CCNCC1.[Cl-].
What is the InChIKey of ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride?
The InChIKey is LXRVWXOZZPWVLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N2O2.ClH/c1-3-13-9(12)8-11(2)6-4-10-5-7-11;/h10H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride?
ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride has a molecular weight of 222.72 g/mol, XLogP of -3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylpiperazin-1-ium-1-yl)acetate chloride is sourced from PubChem (CID 24842330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).