dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium

C33H72N2O2+2 — CID 138394683

IUPACdodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOCOCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C33H72N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-34(3,4)29-31-36-33-37-32-30-35(5,6)28-26-24-22-20-18-16-14-12-10-8-2/h7-33H2,1-6H3/q+2
InChIKeyNWBJTWWFACTVBB-UHFFFAOYSA-N
MW528.95 g/mol
LogP8.97
Rot. Bonds30

About dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium

dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium (PubChem CID 138394683) has the molecular formula C33H72N2O2+2 and a molecular weight of 528.95 g/mol. Its IUPAC name is dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium
PubChem CID138394683
Molecular FormulaC33H72N2O2+2
Molecular Weight528.95 g/mol
Exact Mass528.56
IUPAC Namedodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOCOCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C33H72N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-34(3,4)29-31-36-33-37-32-30-35(5,6)28-26-24-22-20-18-16-14-12-10-8-2/h7-33H2,1-6H3/q+2
InChIKeyNWBJTWWFACTVBB-UHFFFAOYSA-N
XLogP8.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)ethyl-dimethyl-octadecylazanium
CID 5193628
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
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium (CID 138394683) is dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCOCOCC[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium?
The InChIKey is NWBJTWWFACTVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H72N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-34(3,4)29-31-36-33-37-32-30-35(5,6)28-26-24-22-20-18-16-14-12-10-8-2/h7-33H2,1-6H3/q+2.
What are the key properties of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium?
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium has a molecular weight of 528.95 g/mol, XLogP of 8.97, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxymethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 138394683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).