ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium

C28H60NO4+ — CID 139833504

IUPACethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(C(C)OC(C)O)C(C)OC(C)O
InChIInChI=1S/C28H60NO4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(8-2,25(3)32-27(5)30)26(4)33-28(6)31/h25-28,30-31H,7-24H2,1-6H3/q+1
InChIKeyGOSIZTASEAFYQL-UHFFFAOYSA-N
MW474.79 g/mol
LogP7.49
Rot. Bonds24

About ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium

ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium (PubChem CID 139833504) has the molecular formula C28H60NO4+ and a molecular weight of 474.79 g/mol. Its IUPAC name is ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium.

Molecular Properties

Compound Nameethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium
PubChem CID139833504
Molecular FormulaC28H60NO4+
Molecular Weight474.79 g/mol
Exact Mass474.45
IUPAC Nameethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(C(C)OC(C)O)C(C)OC(C)O
InChIInChI=1S/C28H60NO4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(8-2,25(3)32-27(5)30)26(4)33-28(6)31/h25-28,30-31H,7-24H2,1-6H3/q+1
InChIKeyGOSIZTASEAFYQL-UHFFFAOYSA-N
XLogP7.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
ethyl-heptyl-di(propan-2-yl)azanium
CID 87089389
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
dibutyl-bis(1-hydroxyethyl)azanium bromide
CID 87468269
1-octadecan-9-yloxyethanol
CID 167496272
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
1-(1-hexoxyethoxy)ethanol
CID 22559456
octane;propan-2-ol
CID 160746796
dimethyl-(1-octadecanoyloxyethyl)-octadecylazanium
CID 87530867
1-hydroxyethyl hexadecanoate
CID 87454687

Frequently Asked Questions

What is the IUPAC name of ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium?
The IUPAC name of ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium (CID 139833504) is ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium.
What is the SMILES notation for ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium?
The canonical SMILES for ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CC)(C(C)OC(C)O)C(C)OC(C)O.
What is the InChIKey of ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium?
The InChIKey is GOSIZTASEAFYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60NO4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(8-2,25(3)32-27(5)30)26(4)33-28(6)31/h25-28,30-31H,7-24H2,1-6H3/q+1.
What are the key properties of ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium?
ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium has a molecular weight of 474.79 g/mol, XLogP of 7.49, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium is sourced from PubChem (CID 139833504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).