benzyl-dimethyl-phenacylazanium

C17H20NO+ — CID 2132836

IUPACbenzyl-dimethyl-phenacylazanium
SMILESC[N+](C)(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H20NO/c1-18(2,13-15-9-5-3-6-10-15)14-17(19)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1
InChIKeyFLHOCQOTXLKNRD-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.15
Rot. Bonds5

About benzyl-dimethyl-phenacylazanium

benzyl-dimethyl-phenacylazanium (PubChem CID 2132836) has the molecular formula C17H20NO+ and a molecular weight of 254.35 g/mol. Its IUPAC name is benzyl-dimethyl-phenacylazanium.

Molecular Properties

Compound Namebenzyl-dimethyl-phenacylazanium
PubChem CID2132836
Molecular FormulaC17H20NO+
Molecular Weight254.35 g/mol
Exact Mass254.15
IUPAC Namebenzyl-dimethyl-phenacylazanium
SMILESC[N+](C)(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H20NO/c1-18(2,13-15-9-5-3-6-10-15)14-17(19)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1
InChIKeyFLHOCQOTXLKNRD-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 benzyl-dimethyl-phenacylazanium?
The IUPAC name of benzyl-dimethyl-phenacylazanium (CID 2132836) is benzyl-dimethyl-phenacylazanium.
What is the SMILES notation for benzyl-dimethyl-phenacylazanium?
The canonical SMILES for benzyl-dimethyl-phenacylazanium is C[N+](C)(CC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-phenacylazanium?
The InChIKey is FLHOCQOTXLKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO/c1-18(2,13-15-9-5-3-6-10-15)14-17(19)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1.
What are the key properties of benzyl-dimethyl-phenacylazanium?
benzyl-dimethyl-phenacylazanium has a molecular weight of 254.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-phenacylazanium is sourced from PubChem (CID 2132836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).