dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide

C40H84BrN — CID 175400693

IUPACdibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)C(CCCC)(CCCC)C(CC)CCCC.[Br-]
InChIInChI=1S/C40H84N.BrH/c1-8-15-21-22-23-24-25-26-27-28-29-30-31-32-38-41(36-19-12-5,37-20-13-6)40(34-17-10-3,35-18-11-4)39(14-7)33-16-9-2;/h39H,8-38H2,1-7H3;1H/q+1;/p-1
InChIKeyJTFFIXHZRHRVOA-UHFFFAOYSA-M
MW659.02 g/mol
LogP11.22
Rot. Bonds33

About dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide

dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide (PubChem CID 175400693) has the molecular formula C40H84BrN and a molecular weight of 659.02 g/mol. Its IUPAC name is dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide.

Molecular Properties

Compound Namedibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide
PubChem CID175400693
Molecular FormulaC40H84BrN
Molecular Weight659.02 g/mol
Exact Mass657.58
IUPAC Namedibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)C(CCCC)(CCCC)C(CC)CCCC.[Br-]
InChIInChI=1S/C40H84N.BrH/c1-8-15-21-22-23-24-25-26-27-28-29-30-31-32-38-41(36-19-12-5,37-20-13-6)40(34-17-10-3,35-18-11-4)39(14-7)33-16-9-2;/h39H,8-38H2,1-7H3;1H/q+1;/p-1
InChIKeyJTFFIXHZRHRVOA-UHFFFAOYSA-M
XLogP11.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(5-butyl-6-ethyldodecan-5-yl)phosphane
CID 87508969
5,6-dibutylicosan-5-ylazanium bromide
CID 3014489
29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane
CID 91395419
3-ethyl-2,2-dimethylheptane
CID 20686447
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
5,6-dibutyloctadecan-5-ylphosphanium chloride
CID 3019009
5,6-dibutyldodecan-5-ol
CID 91807952
5,5-diethoxy-6-ethyltetradecane
CID 150494826
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056

Frequently Asked Questions

What is the IUPAC name of dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide?
The IUPAC name of dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide (CID 175400693) is dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide.
What is the SMILES notation for dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide?
The canonical SMILES for dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide is CCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)C(CCCC)(CCCC)C(CC)CCCC.[Br-].
What is the InChIKey of dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide?
The InChIKey is JTFFIXHZRHRVOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84N.BrH/c1-8-15-21-22-23-24-25-26-27-28-29-30-31-32-38-41(36-19-12-5,37-20-13-6)40(34-17-10-3,35-18-11-4)39(14-7)33-16-9-2;/h39H,8-38H2,1-7H3;1H/q+1;/p-1.
What are the key properties of dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide?
dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide has a molecular weight of 659.02 g/mol, XLogP of 11.22, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(5-butyl-6-ethyldecan-5-yl)-hexadecylazanium bromide is sourced from PubChem (CID 175400693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).