dodecyl-bis(1-hydroxyethyl)-octylazanium

C24H52NO2+ — CID 88660791

IUPACdodecyl-bis(1-hydroxyethyl)-octylazanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C24H52NO2/c1-5-7-9-11-13-14-15-16-18-20-22-25(23(3)26,24(4)27)21-19-17-12-10-8-6-2/h23-24,26-27H,5-22H2,1-4H3/q+1
InChIKeyBVBOHMAPGQZXDG-UHFFFAOYSA-N
MW386.69 g/mol
LogP6.76
Rot. Bonds20

About dodecyl-bis(1-hydroxyethyl)-octylazanium

dodecyl-bis(1-hydroxyethyl)-octylazanium (PubChem CID 88660791) has the molecular formula C24H52NO2+ and a molecular weight of 386.69 g/mol. Its IUPAC name is dodecyl-bis(1-hydroxyethyl)-octylazanium.

Molecular Properties

Compound Namedodecyl-bis(1-hydroxyethyl)-octylazanium
PubChem CID88660791
Molecular FormulaC24H52NO2+
Molecular Weight386.69 g/mol
Exact Mass386.40
IUPAC Namedodecyl-bis(1-hydroxyethyl)-octylazanium
SMILESCCCCCCCCCCCC[N+](CCCCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C24H52NO2/c1-5-7-9-11-13-14-15-16-18-20-22-25(23(3)26,24(4)27)21-19-17-12-10-8-6-2/h23-24,26-27H,5-22H2,1-4H3/q+1
InChIKeyBVBOHMAPGQZXDG-UHFFFAOYSA-N
XLogP6.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.69
LogP ≤ 56.76
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

di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
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 dodecyl-bis(1-hydroxyethyl)-octylazanium?
The IUPAC name of dodecyl-bis(1-hydroxyethyl)-octylazanium (CID 88660791) is dodecyl-bis(1-hydroxyethyl)-octylazanium.
What is the SMILES notation for dodecyl-bis(1-hydroxyethyl)-octylazanium?
The canonical SMILES for dodecyl-bis(1-hydroxyethyl)-octylazanium is CCCCCCCCCCCC[N+](CCCCCCCC)(C(C)O)C(C)O.
What is the InChIKey of dodecyl-bis(1-hydroxyethyl)-octylazanium?
The InChIKey is BVBOHMAPGQZXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52NO2/c1-5-7-9-11-13-14-15-16-18-20-22-25(23(3)26,24(4)27)21-19-17-12-10-8-6-2/h23-24,26-27H,5-22H2,1-4H3/q+1.
What are the key properties of dodecyl-bis(1-hydroxyethyl)-octylazanium?
dodecyl-bis(1-hydroxyethyl)-octylazanium has a molecular weight of 386.69 g/mol, XLogP of 6.76, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-bis(1-hydroxyethyl)-octylazanium is sourced from PubChem (CID 88660791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).