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

C39H86N2+2 — CID 167589722

IUPAChexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
SMILESC.CCCCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H82N2.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(3,4)37-38-40(5,6)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h7-38H2,1-6H3;1H4/q+2;
InChIKeyIGUWGQUFWABBQU-UHFFFAOYSA-N
MW583.13 g/mol
LogP12.74
Rot. Bonds33

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

hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane (PubChem CID 167589722) has the molecular formula C39H86N2+2 and a molecular weight of 583.13 g/mol. Its IUPAC name is hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane.

Molecular Properties

Compound Namehexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
PubChem CID167589722
Molecular FormulaC39H86N2+2
Molecular Weight583.13 g/mol
Exact Mass582.68
IUPAC Namehexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
SMILESC.CCCCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H82N2.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(3,4)37-38-40(5,6)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h7-38H2,1-6H3;1H4/q+2;
InChIKeyIGUWGQUFWABBQU-UHFFFAOYSA-N
XLogP12.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 512.74
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'}

Analyze hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167611622
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
decyl-dimethyl-tetradecylazanium
CID 13075680
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
dodecyl-dimethyl-undecylazanium
CID 21491028
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 hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
The IUPAC name of hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane (CID 167589722) is hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane.
What is the SMILES notation for hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
The canonical SMILES for hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane is C.CCCCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
The InChIKey is IGUWGQUFWABBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H82N2.CH4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(3,4)37-38-40(5,6)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h7-38H2,1-6H3;1H4/q+2;.
What are the key properties of hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane?
hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane has a molecular weight of 583.13 g/mol, XLogP of 12.74, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane is sourced from PubChem (CID 167589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).