benzyl-butyl-didodecylazanium

C35H66N+ — CID 156729719

IUPACbenzyl-butyl-didodecylazanium
SMILESCCCCCCCCCCCC[N+](CCCC)(CCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C35H66N/c1-4-7-10-12-14-16-18-20-22-27-32-36(31-9-6-3,34-35-29-25-24-26-30-35)33-28-23-21-19-17-15-13-11-8-5-2/h24-26,29-30H,4-23,27-28,31-34H2,1-3H3/q+1
InChIKeyJNDUWNDMEDYUOW-UHFFFAOYSA-N
MW500.92 g/mol
LogP11.65
Rot. Bonds27

About benzyl-butyl-didodecylazanium

benzyl-butyl-didodecylazanium (PubChem CID 156729719) has the molecular formula C35H66N+ and a molecular weight of 500.92 g/mol. Its IUPAC name is benzyl-butyl-didodecylazanium.

Molecular Properties

Compound Namebenzyl-butyl-didodecylazanium
PubChem CID156729719
Molecular FormulaC35H66N+
Molecular Weight500.92 g/mol
Exact Mass500.52
IUPAC Namebenzyl-butyl-didodecylazanium
SMILESCCCCCCCCCCCC[N+](CCCC)(CCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C35H66N/c1-4-7-10-12-14-16-18-20-22-27-32-36(31-9-6-3,34-35-29-25-24-26-30-35)33-28-23-21-19-17-15-13-11-8-5-2/h24-26,29-30H,4-23,27-28,31-34H2,1-3H3/q+1
InChIKeyJNDUWNDMEDYUOW-UHFFFAOYSA-N
XLogP11.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 511.65
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

benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(tetradecyl)azanium bromide
CID 87777599
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl(tridodecyl)azanium perchlorate
CID 71370924

Frequently Asked Questions

What is the IUPAC name of benzyl-butyl-didodecylazanium?
The IUPAC name of benzyl-butyl-didodecylazanium (CID 156729719) is benzyl-butyl-didodecylazanium.
What is the SMILES notation for benzyl-butyl-didodecylazanium?
The canonical SMILES for benzyl-butyl-didodecylazanium is CCCCCCCCCCCC[N+](CCCC)(CCCCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of benzyl-butyl-didodecylazanium?
The InChIKey is JNDUWNDMEDYUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N/c1-4-7-10-12-14-16-18-20-22-27-32-36(31-9-6-3,34-35-29-25-24-26-30-35)33-28-23-21-19-17-15-13-11-8-5-2/h24-26,29-30H,4-23,27-28,31-34H2,1-3H3/q+1.
What are the key properties of benzyl-butyl-didodecylazanium?
benzyl-butyl-didodecylazanium has a molecular weight of 500.92 g/mol, XLogP of 11.65, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-butyl-didodecylazanium is sourced from PubChem (CID 156729719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).