decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium

C28H62N2+2 — CID 131700914

IUPACdecyl-[6-(decylazaniumyl)hexyl]-dimethylazanium
SMILESCCCCCCCCCC[NH2+]CCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C28H61N2/c1-5-7-9-11-13-15-17-21-25-29-26-22-18-20-24-28-30(3,4)27-23-19-16-14-12-10-8-6-2/h29H,5-28H2,1-4H3/q+1/p+1
InChIKeyUOWRWYQMKZCROS-UHFFFAOYSA-O
MW426.82 g/mol
LogP7.47
Rot. Bonds25

About decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium

decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium (PubChem CID 131700914) has the molecular formula C28H62N2+2 and a molecular weight of 426.82 g/mol. Its IUPAC name is decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[6-(decylazaniumyl)hexyl]-dimethylazanium
PubChem CID131700914
Molecular FormulaC28H62N2+2
Molecular Weight426.82 g/mol
Exact Mass426.49
IUPAC Namedecyl-[6-(decylazaniumyl)hexyl]-dimethylazanium
SMILESCCCCCCCCCC[NH2+]CCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C28H61N2/c1-5-7-9-11-13-15-17-21-25-29-26-22-18-20-24-28-30(3,4)27-23-19-16-14-12-10-8-6-2/h29H,5-28H2,1-4H3/q+1/p+1
InChIKeyUOWRWYQMKZCROS-UHFFFAOYSA-O
XLogP7.47
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 57.47
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

dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium?
The IUPAC name of decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium (CID 131700914) is decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium.
What is the SMILES notation for decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium?
The canonical SMILES for decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium is CCCCCCCCCC[NH2+]CCCCCC[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium?
The InChIKey is UOWRWYQMKZCROS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H61N2/c1-5-7-9-11-13-15-17-21-25-29-26-22-18-20-24-28-30(3,4)27-23-19-16-14-12-10-8-6-2/h29H,5-28H2,1-4H3/q+1/p+1.
What are the key properties of decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium?
decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium has a molecular weight of 426.82 g/mol, XLogP of 7.47, 25 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium is sourced from PubChem (CID 131700914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).