hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride

C26H57Cl2N3O — CID 139878253

IUPAChexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C26H56N3O.2ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(5,6)25-26(30)27-22-21-23-28(2,3)4;;/h7-25H2,1-6H3;2*1H/q+1;;/p-1
InChIKeyXRWMHRVIDKFVFJ-UHFFFAOYSA-M
MW498.67 g/mol
LogP-0.24
Rot. Bonds21

About hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride

hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride (PubChem CID 139878253) has the molecular formula C26H57Cl2N3O and a molecular weight of 498.67 g/mol. Its IUPAC name is hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride.

Molecular Properties

Compound Namehexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
PubChem CID139878253
Molecular FormulaC26H57Cl2N3O
Molecular Weight498.67 g/mol
Exact Mass497.39
IUPAC Namehexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C26H56N3O.2ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(5,6)25-26(30)27-22-21-23-28(2,3)4;;/h7-25H2,1-6H3;2*1H/q+1;;/p-1
InChIKeyXRWMHRVIDKFVFJ-UHFFFAOYSA-M
XLogP-0.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 5-0.24
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

dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
CID 139878266
[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
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
CID 102003396
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride?
The IUPAC name of hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride (CID 139878253) is hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride.
What is the SMILES notation for hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride?
The canonical SMILES for hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride is CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride?
The InChIKey is XRWMHRVIDKFVFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H56N3O.2ClH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(5,6)25-26(30)27-22-21-23-28(2,3)4;;/h7-25H2,1-6H3;2*1H/q+1;;/p-1.
What are the key properties of hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride?
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride has a molecular weight of 498.67 g/mol, XLogP of -0.24, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride is sourced from PubChem (CID 139878253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).