1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride

C10H19Cl2NO2 — CID 134892134

IUPAC1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride
SMILESCC[N+]1(C(=O)OC(C)Cl)CCCCC1.[Cl-]
InChIInChI=1S/C10H19ClNO2.ClH/c1-3-12(7-5-4-6-8-12)10(13)14-9(2)11;/h9H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyIQXWAXQXPPMYOI-UHFFFAOYSA-M
MW256.17 g/mol
LogP-0.27
Rot. Bonds2

About 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride

1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride (PubChem CID 134892134) has the molecular formula C10H19Cl2NO2 and a molecular weight of 256.17 g/mol. Its IUPAC name is 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride.

Molecular Properties

Compound Name1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride
PubChem CID134892134
Molecular FormulaC10H19Cl2NO2
Molecular Weight256.17 g/mol
Exact Mass255.08
IUPAC Name1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride
SMILESCC[N+]1(C(=O)OC(C)Cl)CCCCC1.[Cl-]
InChIInChI=1S/C10H19ClNO2.ClH/c1-3-12(7-5-4-6-8-12)10(13)14-9(2)11;/h9H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyIQXWAXQXPPMYOI-UHFFFAOYSA-M
XLogP-0.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride?
The IUPAC name of 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride (CID 134892134) is 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride.
What is the SMILES notation for 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride?
The canonical SMILES for 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride is CC[N+]1(C(=O)OC(C)Cl)CCCCC1.[Cl-].
What is the InChIKey of 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride?
The InChIKey is IQXWAXQXPPMYOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19ClNO2.ClH/c1-3-12(7-5-4-6-8-12)10(13)14-9(2)11;/h9H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride?
1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride has a molecular weight of 256.17 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride is sourced from PubChem (CID 134892134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).