benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride

C28H56Cl2N2 — CID 158505012

IUPACbenzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)Cc1ccccc1.C[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H46N.C3H9N.2ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-26(5-2,6-3)24-25-21-18-17-19-22-25;1-4(2)3;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-3H3;2*1H/q+1;;;/p-1
InChIKeySGEZMVSJOJKLEP-UHFFFAOYSA-M
MW491.68 g/mol
LogP0.51
Rot. Bonds17

About benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride

benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride (PubChem CID 158505012) has the molecular formula C28H56Cl2N2 and a molecular weight of 491.68 g/mol. Its IUPAC name is benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride.

Molecular Properties

Compound Namebenzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
PubChem CID158505012
Molecular FormulaC28H56Cl2N2
Molecular Weight491.68 g/mol
Exact Mass490.38
IUPAC Namebenzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)Cc1ccccc1.C[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H46N.C3H9N.2ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-26(5-2,6-3)24-25-21-18-17-19-22-25;1-4(2)3;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-3H3;2*1H/q+1;;;/p-1
InChIKeySGEZMVSJOJKLEP-UHFFFAOYSA-M
XLogP0.51
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 50.51
H-Bond Donors ≤ 51
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-diethyl-octylazanium bromide
CID 71430300
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-butyl-didodecylazanium
CID 156729719
tribenzyl(decyl)azanium iodide
CID 87778750

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride?
The IUPAC name of benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride (CID 158505012) is benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride.
What is the SMILES notation for benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride?
The canonical SMILES for benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride is CCCCCCCCCCCCCC[N+](CC)(CC)Cc1ccccc1.C[NH+](C)C.[Cl-].[Cl-].
What is the InChIKey of benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride?
The InChIKey is SGEZMVSJOJKLEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C3H9N.2ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-26(5-2,6-3)24-25-21-18-17-19-22-25;1-4(2)3;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride?
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride has a molecular weight of 491.68 g/mol, XLogP of 0.51, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride is sourced from PubChem (CID 158505012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).