1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium

C21H28NO+ — CID 4085841

IUPAC1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium
SMILESc1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C21H28NO/c1-4-10-20(11-5-1)18-22(14-8-3-9-15-22)16-17-23-19-21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2/q+1
InChIKeyYVFXTXMKOWCPMQ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.40
Rot. Bonds7

About 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium

1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium (PubChem CID 4085841) has the molecular formula C21H28NO+ and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium
PubChem CID4085841
Molecular FormulaC21H28NO+
Molecular Weight310.46 g/mol
Exact Mass310.22
IUPAC Name1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium
SMILESc1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C21H28NO/c1-4-10-20(11-5-1)18-22(14-8-3-9-15-22)16-17-23-19-21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2/q+1
InChIKeyYVFXTXMKOWCPMQ-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium?
The IUPAC name of 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium (CID 4085841) is 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium.
What is the SMILES notation for 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium?
The canonical SMILES for 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium is c1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1.
What is the InChIKey of 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium?
The InChIKey is YVFXTXMKOWCPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO/c1-4-10-20(11-5-1)18-22(14-8-3-9-15-22)16-17-23-19-21-12-6-2-7-13-21/h1-2,4-7,10-13H,3,8-9,14-19H2/q+1.
What are the key properties of 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium?
1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium has a molecular weight of 310.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium is sourced from PubChem (CID 4085841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).