dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride

C26H58ClN2+ — CID 167995923

IUPACdimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C26H58N2.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(5,6)26-23-24-27(2,3)4;/h7-26H2,1-6H3;1H/q+2;/p-1
InChIKeyNKLLIJRIVIWJLU-UHFFFAOYSA-M
MW434.22 g/mol
LogP4.42
Rot. Bonds21

About dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride

dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride (PubChem CID 167995923) has the molecular formula C26H58ClN2+ and a molecular weight of 434.22 g/mol. Its IUPAC name is dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
PubChem CID167995923
Molecular FormulaC26H58ClN2+
Molecular Weight434.22 g/mol
Exact Mass433.43
IUPAC Namedimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C26H58N2.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(5,6)26-23-24-27(2,3)4;/h7-26H2,1-6H3;1H/q+2;/p-1
InChIKeyNKLLIJRIVIWJLU-UHFFFAOYSA-M
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.22
LogP ≤ 54.42
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

heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
CID 169424335
didodecyl(dimethyl)azanium;dimethyl-di(tetradecyl)azanium;dodecyl(trimethyl)azanium;trimethyl(pentadecyl)azanium;trimethyl(tetradecyl)azanium;pentachloride
CID 157131807
dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
CID 140520120
hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 71341601
dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
CID 158508954
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
dopentacontyl(trimethyl)azanium chloride
CID 118223354
decyl-hexyl-dimethylazanium chloride
CID 19369138
dotetracontyl(trimethyl)azanium chloride
CID 141323567

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride?
The IUPAC name of dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride (CID 167995923) is dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride?
The canonical SMILES for dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride?
The InChIKey is NKLLIJRIVIWJLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H58N2.ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(5,6)26-23-24-27(2,3)4;/h7-26H2,1-6H3;1H/q+2;/p-1.
What are the key properties of dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride?
dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride has a molecular weight of 434.22 g/mol, XLogP of 4.42, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride is sourced from PubChem (CID 167995923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).