dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium

C25H46N+ — CID 88867259

IUPACdodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C25H46N/c1-6-7-8-9-10-11-12-13-14-15-20-26(4,5)22-25-18-16-24(17-19-25)21-23(2)3/h16-19,23H,6-15,20-22H2,1-5H3/q+1
InChIKeyAIGWFAKNFXPEOV-UHFFFAOYSA-N
MW360.65 g/mol
LogP7.38
Rot. Bonds15

About dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium

dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium (PubChem CID 88867259) has the molecular formula C25H46N+ and a molecular weight of 360.65 g/mol. Its IUPAC name is dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium
PubChem CID88867259
Molecular FormulaC25H46N+
Molecular Weight360.65 g/mol
Exact Mass360.36
IUPAC Namedodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C25H46N/c1-6-7-8-9-10-11-12-13-14-15-20-26(4,5)22-25-18-16-24(17-19-25)21-23(2)3/h16-19,23H,6-15,20-22H2,1-5H3/q+1
InChIKeyAIGWFAKNFXPEOV-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 57.38
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

benzyl-dodecyl-dimethylazanium;2-[4-(2-methylpropyl)phenyl]propanoate
CID 158234953
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium?
The IUPAC name of dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium (CID 88867259) is dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium.
What is the SMILES notation for dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium?
The canonical SMILES for dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium is CCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC(C)C)cc1.
What is the InChIKey of dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium?
The InChIKey is AIGWFAKNFXPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N/c1-6-7-8-9-10-11-12-13-14-15-20-26(4,5)22-25-18-16-24(17-19-25)21-23(2)3/h16-19,23H,6-15,20-22H2,1-5H3/q+1.
What are the key properties of dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium?
dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium has a molecular weight of 360.65 g/mol, XLogP of 7.38, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[[4-(2-methylpropyl)phenyl]methyl]azanium is sourced from PubChem (CID 88867259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).