2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium

C38H80N4O4+2 — CID 155518292

IUPAC2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
SMILESCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC
InChIInChI=1S/C38H78N4O4/c1-5-7-9-11-19-23-27-39-37(45)35-41(3,31-33-43)29-25-21-17-15-13-14-16-18-22-26-30-42(4,32-34-44)36-38(46)40-28-24-20-12-10-8-6-2/h43-44H,5-36H2,1-4H3/p+2
InChIKeyJADKKRLQJUGIQJ-UHFFFAOYSA-P
MW657.08 g/mol
LogP6.72
Rot. Bonds35

About 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium

2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium (PubChem CID 155518292) has the molecular formula C38H80N4O4+2 and a molecular weight of 657.08 g/mol. Its IUPAC name is 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
PubChem CID155518292
Molecular FormulaC38H80N4O4+2
Molecular Weight657.08 g/mol
Exact Mass656.62
IUPAC Name2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
SMILESCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC
InChIInChI=1S/C38H78N4O4/c1-5-7-9-11-19-23-27-39-37(45)35-41(3,31-33-43)29-25-21-17-15-13-14-16-18-22-26-30-42(4,32-34-44)36-38(46)40-28-24-20-12-10-8-6-2/h43-44H,5-36H2,1-4H3/p+2
InChIKeyJADKKRLQJUGIQJ-UHFFFAOYSA-P
XLogP6.72
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium with MolForge

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Related Compounds

2-hydroxyethyl-[6-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]hexyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155523236
2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155562783
[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
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
3-(butanoylamino)propyl-methyl-dioctylazanium
CID 88655988
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
The IUPAC name of 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium (CID 155518292) is 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium is CCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
The InChIKey is JADKKRLQJUGIQJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H78N4O4/c1-5-7-9-11-19-23-27-39-37(45)35-41(3,31-33-43)29-25-21-17-15-13-14-16-18-22-26-30-42(4,32-34-44)36-38(46)40-28-24-20-12-10-8-6-2/h43-44H,5-36H2,1-4H3/p+2.
What are the key properties of 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium has a molecular weight of 657.08 g/mol, XLogP of 6.72, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 155518292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).