benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate

C42H84Cl2N2O8 — CID 20552555

IUPACbenzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.C[N+](C)(C)Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H68N.C10H16N.2ClHO4/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-11(2,3)9-10-7-5-4-6-8-10;2*2-1(3,4)5/h5-32H2,1-4H3;4-8H,9H2,1-3H3;2*(H,2,3,4,5)/q2*+1;;/p-2
InChIKeyYGRXILVGIHACOH-UHFFFAOYSA-L
MW816.05 g/mol
LogP3.63
Rot. Bonds30

About benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate

benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate (PubChem CID 20552555) has the molecular formula C42H84Cl2N2O8 and a molecular weight of 816.05 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate
PubChem CID20552555
Molecular FormulaC42H84Cl2N2O8
Molecular Weight816.05 g/mol
Exact Mass814.56
IUPAC Namebenzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.C[N+](C)(C)Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H68N.C10H16N.2ClHO4/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-11(2,3)9-10-7-5-4-6-8-10;2*2-1(3,4)5/h5-32H2,1-4H3;4-8H,9H2,1-3H3;2*(H,2,3,4,5)/q2*+1;;/p-2
InChIKeyYGRXILVGIHACOH-UHFFFAOYSA-L
XLogP3.63
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.05
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium
CID 88743767
benzyl(tridodecyl)azanium perchlorate
CID 71370924
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-butyl-didodecylazanium
CID 156729719
tribenzyl(tetradecyl)azanium bromide
CID 87777599
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate?
The IUPAC name of benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate (CID 20552555) is benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate.
What is the SMILES notation for benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate?
The canonical SMILES for benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.C[N+](C)(C)Cc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate?
The InChIKey is YGRXILVGIHACOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H68N.C10H16N.2ClHO4/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-11(2,3)9-10-7-5-4-6-8-10;2*2-1(3,4)5/h5-32H2,1-4H3;4-8H,9H2,1-3H3;2*(H,2,3,4,5)/q2*+1;;/p-2.
What are the key properties of benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate?
benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate has a molecular weight of 816.05 g/mol, XLogP of 3.63, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;tetraoctylazanium;diperchlorate is sourced from PubChem (CID 20552555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).