5,6-dibutylicosan-5-ylazanium bromide

C28H60BrN — CID 3014489

IUPAC5,6-dibutylicosan-5-ylazanium bromide
SMILESCCCCCCCCCCCCCCC(CCCC)C([NH3+])(CCCC)CCCC.[Br-]
InChIInChI=1S/C28H59N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-24-27(23-10-6-2)28(29,25-11-7-3)26-12-8-4;/h27H,5-26,29H2,1-4H3;1H
InChIKeyHKXIRNMNSWUCGD-UHFFFAOYSA-N
MW490.70 g/mol
LogP6.25
Rot. Bonds23

About 5,6-dibutylicosan-5-ylazanium bromide

5,6-dibutylicosan-5-ylazanium bromide (PubChem CID 3014489) has the molecular formula C28H60BrN and a molecular weight of 490.70 g/mol. Its IUPAC name is 5,6-dibutylicosan-5-ylazanium bromide.

Molecular Properties

Compound Name5,6-dibutylicosan-5-ylazanium bromide
PubChem CID3014489
Molecular FormulaC28H60BrN
Molecular Weight490.70 g/mol
Exact Mass489.39
IUPAC Name5,6-dibutylicosan-5-ylazanium bromide
SMILESCCCCCCCCCCCCCCC(CCCC)C([NH3+])(CCCC)CCCC.[Br-]
InChIInChI=1S/C28H59N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-24-27(23-10-6-2)28(29,25-11-7-3)26-12-8-4;/h27H,5-26,29H2,1-4H3;1H
InChIKeyHKXIRNMNSWUCGD-UHFFFAOYSA-N
XLogP6.25
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide
CID 3018030
9-tert-butylhenicosane
CID 150708915
6-tert-butylundecane
CID 90714582
5,6-dibutyloctadecan-5-ylphosphanium chloride
CID 3019009
5,6-dibutyldodecan-5-ol
CID 91807952
9-tert-butyl-14-octyldocosane
CID 166495626
11-(2-methylheptan-2-yl)docosane
CID 57252514
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5,5-dibutyl-6-propyltetradecane
CID 151501472
5,6-dibutyldodecan-5-yl(trioctyl)phosphanium
CID 118674362

Frequently Asked Questions

What is the IUPAC name of 5,6-dibutylicosan-5-ylazanium bromide?
The IUPAC name of 5,6-dibutylicosan-5-ylazanium bromide (CID 3014489) is 5,6-dibutylicosan-5-ylazanium bromide.
What is the SMILES notation for 5,6-dibutylicosan-5-ylazanium bromide?
The canonical SMILES for 5,6-dibutylicosan-5-ylazanium bromide is CCCCCCCCCCCCCCC(CCCC)C([NH3+])(CCCC)CCCC.[Br-].
What is the InChIKey of 5,6-dibutylicosan-5-ylazanium bromide?
The InChIKey is HKXIRNMNSWUCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-24-27(23-10-6-2)28(29,25-11-7-3)26-12-8-4;/h27H,5-26,29H2,1-4H3;1H.
What are the key properties of 5,6-dibutylicosan-5-ylazanium bromide?
5,6-dibutylicosan-5-ylazanium bromide has a molecular weight of 490.70 g/mol, XLogP of 6.25, 23 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutylicosan-5-ylazanium bromide is sourced from PubChem (CID 3014489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).