2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate

C17H26NO4+ — CID 7038275

IUPAC2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC[NH+]2CCCCC2)c(O)c1
InChIInChI=1S/C17H25NO4/c1-2-11-21-14-6-7-15(16(19)13-14)17(20)22-12-10-18-8-4-3-5-9-18/h6-7,13,19H,2-5,8-12H2,1H3/p+1
InChIKeyXEBRIXRBESUWSC-UHFFFAOYSA-O
MW308.40 g/mol
LogP1.41
Rot. Bonds7

About 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate

2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate (PubChem CID 7038275) has the molecular formula C17H26NO4+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate
PubChem CID7038275
Molecular FormulaC17H26NO4+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC[NH+]2CCCCC2)c(O)c1
InChIInChI=1S/C17H25NO4/c1-2-11-21-14-6-7-15(16(19)13-14)17(20)22-12-10-18-8-4-3-5-9-18/h6-7,13,19H,2-5,8-12H2,1H3/p+1
InChIKeyXEBRIXRBESUWSC-UHFFFAOYSA-O
XLogP1.41
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate (CID 7038275) is 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC[NH+]2CCCCC2)c(O)c1.
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate?
The InChIKey is XEBRIXRBESUWSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO4/c1-2-11-21-14-6-7-15(16(19)13-14)17(20)22-12-10-18-8-4-3-5-9-18/h6-7,13,19H,2-5,8-12H2,1H3/p+1.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate?
2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate has a molecular weight of 308.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 2-hydroxy-4-propoxybenzoate is sourced from PubChem (CID 7038275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).