benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium

C21H29N2O+ — CID 15488

IUPACbenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1
InChIInChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
InChIKeyZFQMTVNLDNXRNQ-UHFFFAOYSA-O
MW325.48 g/mol
LogP4.30
Rot. Bonds7

About benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (PubChem CID 15488) has the molecular formula C21H29N2O+ and a molecular weight of 325.48 g/mol. Its IUPAC name is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.

Molecular Properties

Compound Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
PubChem CID15488
Molecular FormulaC21H29N2O+
Molecular Weight325.48 g/mol
Exact Mass325.23
IUPAC Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1
InChIInChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
InChIKeyZFQMTVNLDNXRNQ-UHFFFAOYSA-O
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
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-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The IUPAC name of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium (CID 15488) is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium.
What is the SMILES notation for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The canonical SMILES for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.
What is the InChIKey of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
The InChIKey is ZFQMTVNLDNXRNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1.
What are the key properties of benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium?
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium has a molecular weight of 325.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium is sourced from PubChem (CID 15488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).