tris(1-hydroxyethyl)-octadecylazanium bromide

C24H52BrNO3 — CID 18003854

IUPACtris(1-hydroxyethyl)-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C(C)O)(C(C)O)C(C)O.[Br-]
InChIInChI=1S/C24H52NO3.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22(2)26,23(3)27)24(4)28;/h22-24,26-28H,5-21H2,1-4H3;1H/q+1;/p-1
InChIKeyPDIURXAJLYIXEO-UHFFFAOYSA-M
MW482.59 g/mol
LogP3.08
Rot. Bonds20

About tris(1-hydroxyethyl)-octadecylazanium bromide

tris(1-hydroxyethyl)-octadecylazanium bromide (PubChem CID 18003854) has the molecular formula C24H52BrNO3 and a molecular weight of 482.59 g/mol. Its IUPAC name is tris(1-hydroxyethyl)-octadecylazanium bromide.

Molecular Properties

Compound Nametris(1-hydroxyethyl)-octadecylazanium bromide
PubChem CID18003854
Molecular FormulaC24H52BrNO3
Molecular Weight482.59 g/mol
Exact Mass481.31
IUPAC Nametris(1-hydroxyethyl)-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C(C)O)(C(C)O)C(C)O.[Br-]
InChIInChI=1S/C24H52NO3.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22(2)26,23(3)27)24(4)28;/h22-24,26-28H,5-21H2,1-4H3;1H/q+1;/p-1
InChIKeyPDIURXAJLYIXEO-UHFFFAOYSA-M
XLogP3.08
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
CID 87145118
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
octane;propan-2-ol
CID 160746796
dibutyl-bis(1-hydroxyethyl)azanium bromide
CID 87468269
dodecyl(tripentyl)azanium bromide
CID 87778568
bis(tetrahexylazanium) dibromide
CID 172733751

Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxyethyl)-octadecylazanium bromide?
The IUPAC name of tris(1-hydroxyethyl)-octadecylazanium bromide (CID 18003854) is tris(1-hydroxyethyl)-octadecylazanium bromide.
What is the SMILES notation for tris(1-hydroxyethyl)-octadecylazanium bromide?
The canonical SMILES for tris(1-hydroxyethyl)-octadecylazanium bromide is CCCCCCCCCCCCCCCCCC[N+](C(C)O)(C(C)O)C(C)O.[Br-].
What is the InChIKey of tris(1-hydroxyethyl)-octadecylazanium bromide?
The InChIKey is PDIURXAJLYIXEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52NO3.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22(2)26,23(3)27)24(4)28;/h22-24,26-28H,5-21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tris(1-hydroxyethyl)-octadecylazanium bromide?
tris(1-hydroxyethyl)-octadecylazanium bromide has a molecular weight of 482.59 g/mol, XLogP of 3.08, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxyethyl)-octadecylazanium bromide is sourced from PubChem (CID 18003854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).