dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium

C22H38NO2+ — CID 14625454

IUPACdodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C22H38NO2/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-22(24)25-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1
InChIKeyKIVITWJSFSOJNN-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.59
Rot. Bonds14

About dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium

dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium (PubChem CID 14625454) has the molecular formula C22H38NO2+ and a molecular weight of 348.55 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium
PubChem CID14625454
Molecular FormulaC22H38NO2+
Molecular Weight348.55 g/mol
Exact Mass348.29
IUPAC Namedodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C22H38NO2/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-22(24)25-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1
InChIKeyKIVITWJSFSOJNN-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Domiphen Bromide
CID 10866
N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium
CID 3149
1-Piperidineacetic acid, 2,6-diethylphenyl ester, hydrochloride
CID 120600
[2,6-Di(propan-2-yl)phenyl] 2-(dipropylamino)acetate
CID 10519691
benzene, [N,N-bis(carboxy)methyl]aminoethoxy-
CID 23422759
N-methyl-N-(2-phenoxyethyl)dodecan-1-amine
CID 22949982
2-[4-[2-[Dimethyl(octyl)azaniumyl]ethoxy]phenoxy]ethyl-dimethyl-octylazanium dibromide
CID 172452446
Dodecyl-[2-[4-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl]-dimethylazanium dibromide
CID 172465076
Decyl-[2-[4-[2-[decyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl]-dimethylazanium dibromide
CID 172470230
[4-[2-(Dimethylamino)ethyl]phenyl] acetate
CID 13539073
(12-Phenoxydodecyl)triethylammonium bromide
CID 42631033
Phenyl 2-isocyanoacetate
CID 134966416

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium?
The IUPAC name of dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium (CID 14625454) is dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium is CCCCCCCCCCCC[N+](C)(C)CC(=O)Oc1ccccc1.
What is the InChIKey of dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium?
The InChIKey is KIVITWJSFSOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO2/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-22(24)25-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1.
What are the key properties of dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium?
dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium has a molecular weight of 348.55 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-oxo-2-phenoxyethyl)azanium is sourced from PubChem (CID 14625454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).