(1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride

C13H17Cl2NO2 — CID 44659295

IUPAC(1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride
SMILESC[NH+]1CCCC(OC(=O)c2cccc(Cl)c2)C1.[Cl-]
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-7-3-6-12(9-15)17-13(16)10-4-2-5-11(14)8-10;/h2,4-5,8,12H,3,6-7,9H2,1H3;1H
InChIKeyHVANEEXOBUOQNI-UHFFFAOYSA-N
MW290.19 g/mol
LogP-1.82
Rot. Bonds2

About (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride

(1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride (PubChem CID 44659295) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride
PubChem CID44659295
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride
SMILESC[NH+]1CCCC(OC(=O)c2cccc(Cl)c2)C1.[Cl-]
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-7-3-6-12(9-15)17-13(16)10-4-2-5-11(14)8-10;/h2,4-5,8,12H,3,6-7,9H2,1H3;1H
InChIKeyHVANEEXOBUOQNI-UHFFFAOYSA-N
XLogP-1.82
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride (CID 44659295) is (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride is C[NH+]1CCCC(OC(=O)c2cccc(Cl)c2)C1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride?
The InChIKey is HVANEEXOBUOQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/c1-15-7-3-6-12(9-15)17-13(16)10-4-2-5-11(14)8-10;/h2,4-5,8,12H,3,6-7,9H2,1H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride?
(1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride has a molecular weight of 290.19 g/mol, XLogP of -1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 3-chlorobenzoate chloride is sourced from PubChem (CID 44659295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).