azanium;dioctadecylazanium;dichloride

C36H80Cl2N2 — CID 172767895

IUPACazanium;dioctadecylazanium;dichloride
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-].[NH4+]
InChIInChI=1S/C36H75N.2ClH.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h37H,3-36H2,1-2H3;2*1H;1H3
InChIKeyMOEYNALDZTYSGU-UHFFFAOYSA-N
MW611.96 g/mol
LogP6.46
Rot. Bonds34

About azanium;dioctadecylazanium;dichloride

azanium;dioctadecylazanium;dichloride (PubChem CID 172767895) has the molecular formula C36H80Cl2N2 and a molecular weight of 611.96 g/mol. Its IUPAC name is azanium;dioctadecylazanium;dichloride.

Molecular Properties

Compound Nameazanium;dioctadecylazanium;dichloride
PubChem CID172767895
Molecular FormulaC36H80Cl2N2
Molecular Weight611.96 g/mol
Exact Mass610.57
IUPAC Nameazanium;dioctadecylazanium;dichloride
SMILESCCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-].[NH4+]
InChIInChI=1S/C36H75N.2ClH.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h37H,3-36H2,1-2H3;2*1H;1H3
InChIKeyMOEYNALDZTYSGU-UHFFFAOYSA-N
XLogP6.46
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl(tetradecyl)azanium chloride
CID 20788665
didodecylazanium fluoride
CID 87135434
butyl(dodecyl)azanium
CID 91941247
dioctadecylazanium tetrafluoroborate
CID 140565722
azanium;dodecane;chloride
CID 172693740
azanium;octacosane;chloride
CID 172810874
ethyl(tridecyl)azanium iodide
CID 88651524
2-hydroxyethyl(nonyl)azanium iodide
CID 175684966
decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium
CID 131700914
undecane chloride
CID 19736895
tert-butyl-[2-(hexylazaniumyl)ethyl]azanium
CID 7172003
[chloro(dimethyl)silyl]methyl-tridecylazanium chloride
CID 153404341

Frequently Asked Questions

What is the IUPAC name of azanium;dioctadecylazanium;dichloride?
The IUPAC name of azanium;dioctadecylazanium;dichloride (CID 172767895) is azanium;dioctadecylazanium;dichloride.
What is the SMILES notation for azanium;dioctadecylazanium;dichloride?
The canonical SMILES for azanium;dioctadecylazanium;dichloride is CCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-].[NH4+].
What is the InChIKey of azanium;dioctadecylazanium;dichloride?
The InChIKey is MOEYNALDZTYSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.2ClH.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h37H,3-36H2,1-2H3;2*1H;1H3.
What are the key properties of azanium;dioctadecylazanium;dichloride?
azanium;dioctadecylazanium;dichloride has a molecular weight of 611.96 g/mol, XLogP of 6.46, 34 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;dioctadecylazanium;dichloride is sourced from PubChem (CID 172767895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).