dodecyl-dimethyl-(1-phenylethyl)azanium

C22H40N+ — CID 14494910

IUPACdodecyl-dimethyl-(1-phenylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1
InChIInChI=1S/C22H40N/c1-5-6-7-8-9-10-11-12-13-17-20-23(3,4)21(2)22-18-15-14-16-19-22/h14-16,18-19,21H,5-13,17,20H2,1-4H3/q+1
InChIKeyOYKUFXLNSWYQSA-UHFFFAOYSA-N
MW318.57 g/mol
LogP6.74
Rot. Bonds13

About dodecyl-dimethyl-(1-phenylethyl)azanium

dodecyl-dimethyl-(1-phenylethyl)azanium (PubChem CID 14494910) has the molecular formula C22H40N+ and a molecular weight of 318.57 g/mol. Its IUPAC name is dodecyl-dimethyl-(1-phenylethyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(1-phenylethyl)azanium
PubChem CID14494910
Molecular FormulaC22H40N+
Molecular Weight318.57 g/mol
Exact Mass318.32
IUPAC Namedodecyl-dimethyl-(1-phenylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1
InChIInChI=1S/C22H40N/c1-5-6-7-8-9-10-11-12-13-17-20-23(3,4)21(2)22-18-15-14-16-19-22/h14-16,18-19,21H,5-13,17,20H2,1-4H3/q+1
InChIKeyOYKUFXLNSWYQSA-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
CID 21125209
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
CID 174564822
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
CID 139950584
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(1-phenylethyl)azanium?
The IUPAC name of dodecyl-dimethyl-(1-phenylethyl)azanium (CID 14494910) is dodecyl-dimethyl-(1-phenylethyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(1-phenylethyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(1-phenylethyl)azanium is CCCCCCCCCCCC[N+](C)(C)C(C)c1ccccc1.
What is the InChIKey of dodecyl-dimethyl-(1-phenylethyl)azanium?
The InChIKey is OYKUFXLNSWYQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N/c1-5-6-7-8-9-10-11-12-13-17-20-23(3,4)21(2)22-18-15-14-16-19-22/h14-16,18-19,21H,5-13,17,20H2,1-4H3/q+1.
What are the key properties of dodecyl-dimethyl-(1-phenylethyl)azanium?
dodecyl-dimethyl-(1-phenylethyl)azanium has a molecular weight of 318.57 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(1-phenylethyl)azanium is sourced from PubChem (CID 14494910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).