2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride

C22H31ClN2O — CID 138402268

IUPAC2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride
SMILESCC[N+](CC)(C/C([O-])=N/c1c(C)cc(C)cc1C)Cc1ccccc1.Cl
InChIInChI=1S/C22H30N2O.ClH/c1-6-24(7-2,15-20-11-9-8-10-12-20)16-21(25)23-22-18(4)13-17(3)14-19(22)5;/h8-14H,6-7,15-16H2,1-5H3;1H
InChIKeyDRFYMDDNYYJMSX-UHFFFAOYSA-N
MW374.96 g/mol
LogP4.48
Rot. Bonds7

About 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride

2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride (PubChem CID 138402268) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride.

Molecular Properties

Compound Name2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride
PubChem CID138402268
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride
SMILESCC[N+](CC)(C/C([O-])=N/c1c(C)cc(C)cc1C)Cc1ccccc1.Cl
InChIInChI=1S/C22H30N2O.ClH/c1-6-24(7-2,15-20-11-9-8-10-12-20)16-21(25)23-22-18(4)13-17(3)14-19(22)5;/h8-14H,6-7,15-16H2,1-5H3;1H
InChIKeyDRFYMDDNYYJMSX-UHFFFAOYSA-N
XLogP4.48
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride?
The IUPAC name of 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride (CID 138402268) is 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride.
What is the SMILES notation for 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride?
The canonical SMILES for 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride is CC[N+](CC)(C/C([O-])=N/c1c(C)cc(C)cc1C)Cc1ccccc1.Cl.
What is the InChIKey of 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride?
The InChIKey is DRFYMDDNYYJMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.ClH/c1-6-24(7-2,15-20-11-9-8-10-12-20)16-21(25)23-22-18(4)13-17(3)14-19(22)5;/h8-14H,6-7,15-16H2,1-5H3;1H.
What are the key properties of 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride?
2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride has a molecular weight of 374.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(diethyl)azaniumyl]-N-(2,4,6-trimethylphenyl)ethanimidate;hydrochloride is sourced from PubChem (CID 138402268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).