[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium

C30H64N4O2+2 — CID 122212878

IUPAC[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCNC(=O)C[N+](C)(C)CCCCCCCC
InChIInChI=1S/C30H62N4O2/c1-7-9-11-13-17-21-25-33(3,4)27-29(35)31-23-19-15-16-20-24-32-30(36)28-34(5,6)26-22-18-14-12-10-8-2/h7-28H2,1-6H3/p+2
InChIKeyKSEKPGMVWQUSIF-UHFFFAOYSA-P
MW512.87 g/mol
LogP5.65
Rot. Bonds25

About [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium

[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium (PubChem CID 122212878) has the molecular formula C30H64N4O2+2 and a molecular weight of 512.87 g/mol. Its IUPAC name is [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium.

Molecular Properties

Compound Name[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
PubChem CID122212878
Molecular FormulaC30H64N4O2+2
Molecular Weight512.87 g/mol
Exact Mass512.50
IUPAC Name[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCNC(=O)C[N+](C)(C)CCCCCCCC
InChIInChI=1S/C30H62N4O2/c1-7-9-11-13-17-21-25-33(3,4)27-29(35)31-23-19-15-16-20-24-32-30(36)28-34(5,6)26-22-18-14-12-10-8-2/h7-28H2,1-6H3/p+2
InChIKeyKSEKPGMVWQUSIF-UHFFFAOYSA-P
XLogP5.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 55.65
H-Bond Donors ≤ 52
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

12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
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-octadecylazanium
CID 139878263
dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
CID 102003396
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
2-hydroxyethyl-[6-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]hexyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155523236
2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155518292
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102

Frequently Asked Questions

What is the IUPAC name of [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium?
The IUPAC name of [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium (CID 122212878) is [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium.
What is the SMILES notation for [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium?
The canonical SMILES for [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CC(=O)NCCCCCCNC(=O)C[N+](C)(C)CCCCCCCC.
What is the InChIKey of [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium?
The InChIKey is KSEKPGMVWQUSIF-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H62N4O2/c1-7-9-11-13-17-21-25-33(3,4)27-29(35)31-23-19-15-16-20-24-32-30(36)28-34(5,6)26-22-18-14-12-10-8-2/h7-28H2,1-6H3/p+2.
What are the key properties of [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium?
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium has a molecular weight of 512.87 g/mol, XLogP of 5.65, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium is sourced from PubChem (CID 122212878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).