dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium

C27H59N3O+2 — CID 139878266

IUPACdimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCC[N+](C)(C)C
InChIInChI=1S/C27H58N3O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(5,6)26-27(31)28-23-25-29(2,3)4/h7-26H2,1-6H3/q+1/p+1
InChIKeyZZEBVCAKTZTGMW-UHFFFAOYSA-O
MW441.79 g/mol
LogP6.15
Rot. Bonds22

About dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium

dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium (PubChem CID 139878266) has the molecular formula C27H59N3O+2 and a molecular weight of 441.79 g/mol. Its IUPAC name is dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
PubChem CID139878266
Molecular FormulaC27H59N3O+2
Molecular Weight441.79 g/mol
Exact Mass441.46
IUPAC Namedimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCC[N+](C)(C)C
InChIInChI=1S/C27H58N3O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(5,6)26-27(31)28-23-25-29(2,3)4/h7-26H2,1-6H3/q+1/p+1
InChIKeyZZEBVCAKTZTGMW-UHFFFAOYSA-O
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 56.15
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

hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
[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
dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
CID 102003396
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
[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
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
carboxymethyl-docosyl-dimethylazanium
CID 21149404
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium?
The IUPAC name of dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium (CID 139878266) is dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium?
The canonical SMILES for dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCC[N+](C)(C)C.
What is the InChIKey of dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium?
The InChIKey is ZZEBVCAKTZTGMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H58N3O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(5,6)26-27(31)28-23-25-29(2,3)4/h7-26H2,1-6H3/q+1/p+1.
What are the key properties of dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium?
dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium has a molecular weight of 441.79 g/mol, XLogP of 6.15, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium is sourced from PubChem (CID 139878266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).