[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride

C27H58ClN3O — CID 139878262

IUPAC[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCN(C)C.[Cl-]
InChIInChI=1S/C27H57N3O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30(4,5)26-27(31)28-23-22-24-29(2)3;/h6-26H2,1-5H3;1H
InChIKeyHOXVTILNFOXEDX-UHFFFAOYSA-N
MW476.23 g/mol
LogP3.40
Rot. Bonds23

About [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride

[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride (PubChem CID 139878262) has the molecular formula C27H58ClN3O and a molecular weight of 476.23 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
PubChem CID139878262
Molecular FormulaC27H58ClN3O
Molecular Weight476.23 g/mol
Exact Mass475.43
IUPAC Name[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCN(C)C.[Cl-]
InChIInChI=1S/C27H57N3O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30(4,5)26-27(31)28-23-22-24-29(2)3;/h6-26H2,1-5H3;1H
InChIKeyHOXVTILNFOXEDX-UHFFFAOYSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
[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
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
CID 139878266
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
[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
N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
CID 3019212
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
4-(dimethylamino)-N-[3-(dodecanoylamino)propyl]-N-methylbutan-1-amine oxide
CID 24798240

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride?
The IUPAC name of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride (CID 139878262) is [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride.
What is the SMILES notation for [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride?
The canonical SMILES for [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCN(C)C.[Cl-].
What is the InChIKey of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride?
The InChIKey is HOXVTILNFOXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N3O.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-30(4,5)26-27(31)28-23-22-24-29(2)3;/h6-26H2,1-5H3;1H.
What are the key properties of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride?
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride has a molecular weight of 476.23 g/mol, XLogP of 3.40, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 139878262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).