tributyl(icosanoyl)azanium bromide

C32H66BrNO — CID 88521917

IUPACtributyl(icosanoyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C32H66NO.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(34)33(29-10-6-2,30-11-7-3)31-12-8-4;/h5-31H2,1-4H3;1H/q+1;/p-1
InChIKeyMZOCMTYHFZNCLU-UHFFFAOYSA-M
MW560.79 g/mol
LogP7.78
Rot. Bonds27

About tributyl(icosanoyl)azanium bromide

tributyl(icosanoyl)azanium bromide (PubChem CID 88521917) has the molecular formula C32H66BrNO and a molecular weight of 560.79 g/mol. Its IUPAC name is tributyl(icosanoyl)azanium bromide.

Molecular Properties

Compound Nametributyl(icosanoyl)azanium bromide
PubChem CID88521917
Molecular FormulaC32H66BrNO
Molecular Weight560.79 g/mol
Exact Mass559.43
IUPAC Nametributyl(icosanoyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C32H66NO.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(34)33(29-10-6-2,30-11-7-3)31-12-8-4;/h5-31H2,1-4H3;1H/q+1;/p-1
InChIKeyMZOCMTYHFZNCLU-UHFFFAOYSA-M
XLogP7.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tributyl(tetradecanoyl)azanium
CID 14993044
azane;hexadecanoyl(tripropyl)azanium;chloride;dihydrochloride
CID 175548166
di(dodecanoyl)-dimethylazanium
CID 46207720
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
ethyl-tri(octanoyl)azanium
CID 88828447
butyl-propan-2-yl-di(tetradecanoyl)azanium hydroxide
CID 88757270
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium
CID 175475565
CID 87085873
CID 87085873
CID 131879408
CID 131879408
19-(tributylazaniumyl)nonadecanoate
CID 172767534

Frequently Asked Questions

What is the IUPAC name of tributyl(icosanoyl)azanium bromide?
The IUPAC name of tributyl(icosanoyl)azanium bromide (CID 88521917) is tributyl(icosanoyl)azanium bromide.
What is the SMILES notation for tributyl(icosanoyl)azanium bromide?
The canonical SMILES for tributyl(icosanoyl)azanium bromide is CCCCCCCCCCCCCCCCCCCC(=O)[N+](CCCC)(CCCC)CCCC.[Br-].
What is the InChIKey of tributyl(icosanoyl)azanium bromide?
The InChIKey is MZOCMTYHFZNCLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H66NO.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(34)33(29-10-6-2,30-11-7-3)31-12-8-4;/h5-31H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tributyl(icosanoyl)azanium bromide?
tributyl(icosanoyl)azanium bromide has a molecular weight of 560.79 g/mol, XLogP of 7.78, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(icosanoyl)azanium bromide is sourced from PubChem (CID 88521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).