butyl-dihydroxy-icosylazanium bromide

C24H52BrNO2 — CID 174881725

IUPACbutyl-dihydroxy-icosylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC[N+](O)(O)CCCC.[Br-]
InChIInChI=1S/C24H52NO2.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25(26,27)23-6-4-2;/h26-27H,3-24H2,1-2H3;1H/q+1;/p-1
InChIKeyRXEKAGJDYGCCDV-UHFFFAOYSA-M
MW466.59 g/mol
LogP5.43
Rot. Bonds22

About butyl-dihydroxy-icosylazanium bromide

butyl-dihydroxy-icosylazanium bromide (PubChem CID 174881725) has the molecular formula C24H52BrNO2 and a molecular weight of 466.59 g/mol. Its IUPAC name is butyl-dihydroxy-icosylazanium bromide.

Molecular Properties

Compound Namebutyl-dihydroxy-icosylazanium bromide
PubChem CID174881725
Molecular FormulaC24H52BrNO2
Molecular Weight466.59 g/mol
Exact Mass465.32
IUPAC Namebutyl-dihydroxy-icosylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC[N+](O)(O)CCCC.[Br-]
InChIInChI=1S/C24H52NO2.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25(26,27)23-6-4-2;/h26-27H,3-24H2,1-2H3;1H/q+1;/p-1
InChIKeyRXEKAGJDYGCCDV-UHFFFAOYSA-M
XLogP5.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
azane;ethyl-dihydroxy-octadecylazanium;chloride;hydrochloride
CID 174874729
trihydroxy(tetracosyl)azanium
CID 175938405
hexadecyl-hydroxy-dioctadecylazanium
CID 19073496
tributyl(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229
dodecyl(tripentyl)azanium bromide
CID 87778568
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
tributyl(heptyl)azanium
CID 5003685

Frequently Asked Questions

What is the IUPAC name of butyl-dihydroxy-icosylazanium bromide?
The IUPAC name of butyl-dihydroxy-icosylazanium bromide (CID 174881725) is butyl-dihydroxy-icosylazanium bromide.
What is the SMILES notation for butyl-dihydroxy-icosylazanium bromide?
The canonical SMILES for butyl-dihydroxy-icosylazanium bromide is CCCCCCCCCCCCCCCCCCCC[N+](O)(O)CCCC.[Br-].
What is the InChIKey of butyl-dihydroxy-icosylazanium bromide?
The InChIKey is RXEKAGJDYGCCDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52NO2.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25(26,27)23-6-4-2;/h26-27H,3-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of butyl-dihydroxy-icosylazanium bromide?
butyl-dihydroxy-icosylazanium bromide has a molecular weight of 466.59 g/mol, XLogP of 5.43, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dihydroxy-icosylazanium bromide is sourced from PubChem (CID 174881725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).