benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium

C42H84Cl2N2O7+2 — CID 88743767

IUPACbenzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.C[N+](C)(C)Cc1ccccc1.[O-][Cl+3]([O-])([O-])O[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H68N.C10H16N.Cl2O7/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;3-1(4,5)9-2(6,7)8/h5-32H2,1-4H3;4-8H,9H2,1-3H3;/q2*+1;
InChIKeyVYCLDQWPFZIEMN-UHFFFAOYSA-N
MW800.05 g/mol
LogP5.94
Rot. Bonds32

About benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium

benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium (PubChem CID 88743767) has the molecular formula C42H84Cl2N2O7+2 and a molecular weight of 800.05 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium
PubChem CID88743767
Molecular FormulaC42H84Cl2N2O7+2
Molecular Weight800.05 g/mol
Exact Mass798.56
IUPAC Namebenzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.C[N+](C)(C)Cc1ccccc1.[O-][Cl+3]([O-])([O-])O[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H68N.C10H16N.Cl2O7/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;3-1(4,5)9-2(6,7)8/h5-32H2,1-4H3;4-8H,9H2,1-3H3;/q2*+1;
InChIKeyVYCLDQWPFZIEMN-UHFFFAOYSA-N
XLogP5.94
TPSA147.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.05
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;tetraoctylazanium;diperchlorate
CID 20552555
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
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
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;perchloryl perchlorate;tetraoctylazanium?
The IUPAC name of benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium (CID 88743767) is benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium.
What is the SMILES notation for benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium?
The canonical SMILES for benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.C[N+](C)(C)Cc1ccccc1.[O-][Cl+3]([O-])([O-])O[Cl+3]([O-])([O-])[O-].
What is the InChIKey of benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium?
The InChIKey is VYCLDQWPFZIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N.C10H16N.Cl2O7/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;3-1(4,5)9-2(6,7)8/h5-32H2,1-4H3;4-8H,9H2,1-3H3;/q2*+1;.
What are the key properties of benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium?
benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium has a molecular weight of 800.05 g/mol, XLogP of 5.94, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;perchloryl perchlorate;tetraoctylazanium is sourced from PubChem (CID 88743767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).