di(docosyl)-bis(1-hydroxyethyl)azanium

C48H100NO2+ — CID 87433425

IUPACdi(docosyl)-bis(1-hydroxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C48H100NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(47(3)50,48(4)51)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-48,50-51H,5-46H2,1-4H3/q+1
InChIKeyKLUDLZHGHVSYHC-UHFFFAOYSA-N
MW723.33 g/mol
LogP16.12
Rot. Bonds44

About di(docosyl)-bis(1-hydroxyethyl)azanium

di(docosyl)-bis(1-hydroxyethyl)azanium (PubChem CID 87433425) has the molecular formula C48H100NO2+ and a molecular weight of 723.33 g/mol. Its IUPAC name is di(docosyl)-bis(1-hydroxyethyl)azanium.

Molecular Properties

Compound Namedi(docosyl)-bis(1-hydroxyethyl)azanium
PubChem CID87433425
Molecular FormulaC48H100NO2+
Molecular Weight723.33 g/mol
Exact Mass722.77
IUPAC Namedi(docosyl)-bis(1-hydroxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C48H100NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(47(3)50,48(4)51)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-48,50-51H,5-46H2,1-4H3/q+1
InChIKeyKLUDLZHGHVSYHC-UHFFFAOYSA-N
XLogP16.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.33
LogP ≤ 516.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
dibutyl-bis(1-hydroxyethyl)azanium bromide
CID 87468269
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium
CID 139833504
N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
CID 87145118
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
ethyl-heptyl-di(propan-2-yl)azanium
CID 87089389
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of di(docosyl)-bis(1-hydroxyethyl)azanium?
The IUPAC name of di(docosyl)-bis(1-hydroxyethyl)azanium (CID 87433425) is di(docosyl)-bis(1-hydroxyethyl)azanium.
What is the SMILES notation for di(docosyl)-bis(1-hydroxyethyl)azanium?
The canonical SMILES for di(docosyl)-bis(1-hydroxyethyl)azanium is CCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCCC)(C(C)O)C(C)O.
What is the InChIKey of di(docosyl)-bis(1-hydroxyethyl)azanium?
The InChIKey is KLUDLZHGHVSYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H100NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(47(3)50,48(4)51)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-48,50-51H,5-46H2,1-4H3/q+1.
What are the key properties of di(docosyl)-bis(1-hydroxyethyl)azanium?
di(docosyl)-bis(1-hydroxyethyl)azanium has a molecular weight of 723.33 g/mol, XLogP of 16.12, 44 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for di(docosyl)-bis(1-hydroxyethyl)azanium is sourced from PubChem (CID 87433425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).