bis(didecyl(dimethyl)azanium);ethanolate;bromide

C46H101BrN2O — CID 141246412

IUPACbis(didecyl(dimethyl)azanium);ethanolate;bromide
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CC[O-].[Br-]
InChIInChI=1S/2C22H48N.C2H5O.BrH/c2*1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3;/h2*5-22H2,1-4H3;2H2,1H3;1H/q2*+1;-1;/p-1
InChIKeyBJIOSIQNWMVKSS-UHFFFAOYSA-M
MW778.23 g/mol
LogP11.06
Rot. Bonds36

About bis(didecyl(dimethyl)azanium);ethanolate;bromide

bis(didecyl(dimethyl)azanium);ethanolate;bromide (PubChem CID 141246412) has the molecular formula C46H101BrN2O and a molecular weight of 778.23 g/mol. Its IUPAC name is bis(didecyl(dimethyl)azanium);ethanolate;bromide.

Molecular Properties

Compound Namebis(didecyl(dimethyl)azanium);ethanolate;bromide
PubChem CID141246412
Molecular FormulaC46H101BrN2O
Molecular Weight778.23 g/mol
Exact Mass776.71
IUPAC Namebis(didecyl(dimethyl)azanium);ethanolate;bromide
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CC[O-].[Br-]
InChIInChI=1S/2C22H48N.C2H5O.BrH/c2*1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3;/h2*5-22H2,1-4H3;2H2,1H3;1H/q2*+1;-1;/p-1
InChIKeyBJIOSIQNWMVKSS-UHFFFAOYSA-M
XLogP11.06
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.23
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(didecyl(dimethyl)azanium);ethanolate;bromide 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

docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
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

Frequently Asked Questions

What is the IUPAC name of bis(didecyl(dimethyl)azanium);ethanolate;bromide?
The IUPAC name of bis(didecyl(dimethyl)azanium);ethanolate;bromide (CID 141246412) is bis(didecyl(dimethyl)azanium);ethanolate;bromide.
What is the SMILES notation for bis(didecyl(dimethyl)azanium);ethanolate;bromide?
The canonical SMILES for bis(didecyl(dimethyl)azanium);ethanolate;bromide is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CC[O-].[Br-].
What is the InChIKey of bis(didecyl(dimethyl)azanium);ethanolate;bromide?
The InChIKey is BJIOSIQNWMVKSS-UHFFFAOYSA-M. The full InChI is InChI=1S/2C22H48N.C2H5O.BrH/c2*1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3;/h2*5-22H2,1-4H3;2H2,1H3;1H/q2*+1;-1;/p-1.
What are the key properties of bis(didecyl(dimethyl)azanium);ethanolate;bromide?
bis(didecyl(dimethyl)azanium);ethanolate;bromide has a molecular weight of 778.23 g/mol, XLogP of 11.06, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(didecyl(dimethyl)azanium);ethanolate;bromide is sourced from PubChem (CID 141246412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).