benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium

C23H41N2O+ — CID 7536

IUPACbenzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
SMILESCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/p+1
InChIKeyDYKFIFLJEJVONL-UHFFFAOYSA-O
MW361.59 g/mol
LogP5.30
Rot. Bonds15

About benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium

benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium (PubChem CID 7536) has the molecular formula C23H41N2O+ and a molecular weight of 361.59 g/mol. Its IUPAC name is benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
PubChem CID7536
Molecular FormulaC23H41N2O+
Molecular Weight361.59 g/mol
Exact Mass361.32
IUPAC Namebenzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
SMILESCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/p+1
InChIKeyDYKFIFLJEJVONL-UHFFFAOYSA-O
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
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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Related Compounds

benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
CID 175685519
N-(4-phenylbutyl)hexanamide
CID 4985988
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
CID 161369723
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium?
The IUPAC name of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium (CID 7536) is benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium?
The canonical SMILES for benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium is CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium?
The InChIKey is DYKFIFLJEJVONL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/p+1.
What are the key properties of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium?
benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium has a molecular weight of 361.59 g/mol, XLogP of 5.30, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 7536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).