triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride

C30H58Cl2N2 — CID 19907413

IUPACtriethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
SMILESCC[N+](CC)(CC)CCCCCCc1ccc(CCCCCC[N+](CC)(CC)CC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C30H58N2.2ClH/c1-7-31(8-2,9-3)27-19-15-13-17-21-29-23-25-30(26-24-29)22-18-14-16-20-28-32(10-4,11-5)12-6;;/h23-26H,7-22,27-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIYFOVYAXMMBTFN-UHFFFAOYSA-L
MW517.71 g/mol
LogP1.65
Rot. Bonds20

About triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride

triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride (PubChem CID 19907413) has the molecular formula C30H58Cl2N2 and a molecular weight of 517.71 g/mol. Its IUPAC name is triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride.

Molecular Properties

Compound Nametriethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
PubChem CID19907413
Molecular FormulaC30H58Cl2N2
Molecular Weight517.71 g/mol
Exact Mass516.40
IUPAC Nametriethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
SMILESCC[N+](CC)(CC)CCCCCCc1ccc(CCCCCC[N+](CC)(CC)CC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C30H58N2.2ClH/c1-7-31(8-2,9-3)27-19-15-13-17-21-29-23-25-30(26-24-29)22-18-14-16-20-28-32(10-4,11-5)12-6;;/h23-26H,7-22,27-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIYFOVYAXMMBTFN-UHFFFAOYSA-L
XLogP1.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 51.65
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

triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium
CID 19907432
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
CID 12951761
triethyl(3-phenylpropyl)azanium
CID 54135056
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
CID 12951769
diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
CID 176697815
diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
triethyl-[15-(triethylazaniumyl)pentadecyl]azanium diiodide
CID 24840909
diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
CID 88732741
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium chloride
CID 42638705

Frequently Asked Questions

What is the IUPAC name of triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride?
The IUPAC name of triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride (CID 19907413) is triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride.
What is the SMILES notation for triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride?
The canonical SMILES for triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride is CC[N+](CC)(CC)CCCCCCc1ccc(CCCCCC[N+](CC)(CC)CC)cc1.[Cl-].[Cl-].
What is the InChIKey of triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride?
The InChIKey is IYFOVYAXMMBTFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H58N2.2ClH/c1-7-31(8-2,9-3)27-19-15-13-17-21-29-23-25-30(26-24-29)22-18-14-16-20-28-32(10-4,11-5)12-6;;/h23-26H,7-22,27-28H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride?
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride has a molecular weight of 517.71 g/mol, XLogP of 1.65, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride is sourced from PubChem (CID 19907413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).