dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride

C38H83ClN2O2 — CID 142637190

IUPACdihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.C[NH2+]C.[Cl-]
InChIInChI=1S/C34H72N.C2H7N.C2H4O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-2;1-2(3)4;/h5-34H2,1-4H3;3H,1-2H3;1H3,(H,3,4);1H/q+1;;;/p-1
InChIKeyFMAKQHFVPWIRJS-UHFFFAOYSA-M
MW635.55 g/mol
LogP6.59
Rot. Bonds30

About dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride

dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride (PubChem CID 142637190) has the molecular formula C38H83ClN2O2 and a molecular weight of 635.55 g/mol. Its IUPAC name is dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride.

Molecular Properties

Compound Namedihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
PubChem CID142637190
Molecular FormulaC38H83ClN2O2
Molecular Weight635.55 g/mol
Exact Mass634.61
IUPAC Namedihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.C[NH2+]C.[Cl-]
InChIInChI=1S/C34H72N.C2H7N.C2H4O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-2;1-2(3)4;/h5-34H2,1-4H3;3H,1-2H3;1H3,(H,3,4);1H/q+1;;;/p-1
InChIKeyFMAKQHFVPWIRJS-UHFFFAOYSA-M
XLogP6.59
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride 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

sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
butanoate;didecyl(dimethyl)azanium
CID 175270974
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
acetic acid;didecyl(dimethyl)azanium
CID 87374171
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
trimethyl(undecyl)azanium acetate
CID 174998472
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
dimethyl(dioctyl)azanium;methyl carbonate
CID 160720913

Frequently Asked Questions

What is the IUPAC name of dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride?
The IUPAC name of dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride (CID 142637190) is dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride.
What is the SMILES notation for dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride?
The canonical SMILES for dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride is CC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.C[NH2+]C.[Cl-].
What is the InChIKey of dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride?
The InChIKey is FMAKQHFVPWIRJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72N.C2H7N.C2H4O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-2;1-2(3)4;/h5-34H2,1-4H3;3H,1-2H3;1H3,(H,3,4);1H/q+1;;;/p-1.
What are the key properties of dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride?
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride has a molecular weight of 635.55 g/mol, XLogP of 6.59, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride is sourced from PubChem (CID 142637190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).