2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium

C29H62N4O4+2 — CID 155562783

IUPAC2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
SMILESCCCCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCCCC
InChIInChI=1S/C29H60N4O4/c1-5-7-9-11-13-15-18-30-28(36)26-32(3,22-24-34)20-17-21-33(4,23-25-35)27-29(37)31-19-16-14-12-10-8-6-2/h34-35H,5-27H2,1-4H3/p+2
InChIKeyXBYJKBDTGWPDRH-UHFFFAOYSA-P
MW530.84 g/mol
LogP3.21
Rot. Bonds26

About 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium

2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium (PubChem CID 155562783) has the molecular formula C29H62N4O4+2 and a molecular weight of 530.84 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
PubChem CID155562783
Molecular FormulaC29H62N4O4+2
Molecular Weight530.84 g/mol
Exact Mass530.48
IUPAC Name2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
SMILESCCCCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCCCC
InChIInChI=1S/C29H60N4O4/c1-5-7-9-11-13-15-18-30-28(36)26-32(3,22-24-34)20-17-21-33(4,23-25-35)27-29(37)31-19-16-14-12-10-8-6-2/h34-35H,5-27H2,1-4H3/p+2
InChIKeyXBYJKBDTGWPDRH-UHFFFAOYSA-P
XLogP3.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 53.21
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-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-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-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155518292
[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
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
3-(butanoylamino)propyl-methyl-dioctylazanium
CID 88655988
3-hydroxy-N-pentadecylpropanamide
CID 11055663
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
The IUPAC name of 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium (CID 155562783) is 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium is CCCCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
The InChIKey is XBYJKBDTGWPDRH-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H60N4O4/c1-5-7-9-11-13-15-18-30-28(36)26-32(3,22-24-34)20-17-21-33(4,23-25-35)27-29(37)31-19-16-14-12-10-8-6-2/h34-35H,5-27H2,1-4H3/p+2.
What are the key properties of 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium?
2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium has a molecular weight of 530.84 g/mol, XLogP of 3.21, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[3-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]propyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 155562783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).