acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium

C16H25N2O+ — CID 123706639

IUPACacetyl-(1-benzylpiperidin-4-yl)-dimethylazanium
SMILESCC(=O)[N+](C)(C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H25N2O/c1-14(19)18(2,3)16-9-11-17(12-10-16)13-15-7-5-4-6-8-15/h4-8,16H,9-13H2,1-3H3/q+1
InChIKeyBHORASIOCIDDFY-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.27
Rot. Bonds3

About acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium

acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium (PubChem CID 123706639) has the molecular formula C16H25N2O+ and a molecular weight of 261.39 g/mol. Its IUPAC name is acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium.

Molecular Properties

Compound Nameacetyl-(1-benzylpiperidin-4-yl)-dimethylazanium
PubChem CID123706639
Molecular FormulaC16H25N2O+
Molecular Weight261.39 g/mol
Exact Mass261.20
IUPAC Nameacetyl-(1-benzylpiperidin-4-yl)-dimethylazanium
SMILESCC(=O)[N+](C)(C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H25N2O/c1-14(19)18(2,3)16-9-11-17(12-10-16)13-15-7-5-4-6-8-15/h4-8,16H,9-13H2,1-3H3/q+1
InChIKeyBHORASIOCIDDFY-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium?
The IUPAC name of acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium (CID 123706639) is acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium.
What is the SMILES notation for acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium?
The canonical SMILES for acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium is CC(=O)[N+](C)(C)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium?
The InChIKey is BHORASIOCIDDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O/c1-14(19)18(2,3)16-9-11-17(12-10-16)13-15-7-5-4-6-8-15/h4-8,16H,9-13H2,1-3H3/q+1.
What are the key properties of acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium?
acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium has a molecular weight of 261.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-(1-benzylpiperidin-4-yl)-dimethylazanium is sourced from PubChem (CID 123706639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).