propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide

C16H24BrNO2 — CID 78169080

IUPACpropyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide
SMILESCCCOC(=O)C1C[NH+](C)CCC1c1ccccc1.[Br-]
InChIInChI=1S/C16H23NO2.BrH/c1-3-11-19-16(18)15-12-17(2)10-9-14(15)13-7-5-4-6-8-13;/h4-8,14-15H,3,9-12H2,1-2H3;1H
InChIKeyXIPOFIKFJDIYEZ-UHFFFAOYSA-N
MW342.28 g/mol
LogP-1.74
Rot. Bonds4

About propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide

propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide (PubChem CID 78169080) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Namepropyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide
PubChem CID78169080
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Namepropyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide
SMILESCCCOC(=O)C1C[NH+](C)CCC1c1ccccc1.[Br-]
InChIInChI=1S/C16H23NO2.BrH/c1-3-11-19-16(18)15-12-17(2)10-9-14(15)13-7-5-4-6-8-13;/h4-8,14-15H,3,9-12H2,1-2H3;1H
InChIKeyXIPOFIKFJDIYEZ-UHFFFAOYSA-N
XLogP-1.74
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide?
The IUPAC name of propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide (CID 78169080) is propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide.
What is the SMILES notation for propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide?
The canonical SMILES for propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide is CCCOC(=O)C1C[NH+](C)CCC1c1ccccc1.[Br-].
What is the InChIKey of propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide?
The InChIKey is XIPOFIKFJDIYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.BrH/c1-3-11-19-16(18)15-12-17(2)10-9-14(15)13-7-5-4-6-8-13;/h4-8,14-15H,3,9-12H2,1-2H3;1H.
What are the key properties of propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide?
propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide has a molecular weight of 342.28 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 78169080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).