dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane

C31H70N2+2 — CID 167611622

IUPACdodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
SMILESC.CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C30H66N2.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-31(3,4)29-30-32(5,6)28-26-24-22-20-18-16-14-12-10-8-2;/h7-30H2,1-6H3;1H4/q+2;
InChIKeyLDEUXSAYGCROML-UHFFFAOYSA-N
MW470.92 g/mol
LogP9.62
Rot. Bonds25

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

dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane (PubChem CID 167611622) has the molecular formula C31H70N2+2 and a molecular weight of 470.92 g/mol. Its IUPAC name is dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane.

Molecular Properties

Compound Namedodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
PubChem CID167611622
Molecular FormulaC31H70N2+2
Molecular Weight470.92 g/mol
Exact Mass470.55
IUPAC Namedodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
SMILESC.CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C30H66N2.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-31(3,4)29-30-32(5,6)28-26-24-22-20-18-16-14-12-10-8-2;/h7-30H2,1-6H3;1H4/q+2;
InChIKeyLDEUXSAYGCROML-UHFFFAOYSA-N
XLogP9.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 59.62
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

hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167589722
2-[dimethyl(tetradecyl)azaniumyl]ethyl-[5-[2-[dodecyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]pentyl]-dimethylazanium;dodecyl-[2-[5-[2-[dodecyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]pentyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 161173678
dodecyl-dimethyl-undecylazanium
CID 21491028
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
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
The IUPAC name of dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane (CID 167611622) is dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane.
What is the SMILES notation for dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
The canonical SMILES for dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane is C.CCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
The InChIKey is LDEUXSAYGCROML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H66N2.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-31(3,4)29-30-32(5,6)28-26-24-22-20-18-16-14-12-10-8-2;/h7-30H2,1-6H3;1H4/q+2;.
What are the key properties of dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane has a molecular weight of 470.92 g/mol, XLogP of 9.62, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane is sourced from PubChem (CID 167611622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).