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

C21H28ClNO — CID 45488228

IUPAC1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride
SMILES[Cl-].c1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C21H28NO.ClH/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;1H/q+1;/p-1
InChIKeyRWOINNIBYLURGW-UHFFFAOYSA-M
MW345.91 g/mol
LogP1.41
Rot. Bonds7

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

1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride (PubChem CID 45488228) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride
PubChem CID45488228
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride
SMILES[Cl-].c1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1
InChIInChI=1S/C21H28NO.ClH/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;1H/q+1;/p-1
InChIKeyRWOINNIBYLURGW-UHFFFAOYSA-M
XLogP1.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 51.41
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 chloride?
The IUPAC name of 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride (CID 45488228) is 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride.
What is the SMILES notation for 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride?
The canonical SMILES for 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride is [Cl-].c1ccc(COCC[N+]2(Cc3ccccc3)CCCCC2)cc1.
What is the InChIKey of 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride?
The InChIKey is RWOINNIBYLURGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28NO.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride?
1-benzyl-1-(2-phenylmethoxyethyl)piperidin-1-ium chloride has a molecular weight of 345.91 g/mol, XLogP of 1.41, 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 chloride is sourced from PubChem (CID 45488228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).