dihexadecyl(dimethyl)azanium;dodecanoate

C46H95NO2 — CID 18702866

IUPACdihexadecyl(dimethyl)azanium;dodecanoate
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H72N.C12H24O2/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;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-34H2,1-4H3;2-11H2,1H3,(H,13,14)/q+1;/p-1
InChIKeyADFALXBEUNDNPH-UHFFFAOYSA-M
MW694.27 g/mol
LogP14.68
Rot. Bonds40

About dihexadecyl(dimethyl)azanium;dodecanoate

dihexadecyl(dimethyl)azanium;dodecanoate (PubChem CID 18702866) has the molecular formula C46H95NO2 and a molecular weight of 694.27 g/mol. Its IUPAC name is dihexadecyl(dimethyl)azanium;dodecanoate.

Molecular Properties

Compound Namedihexadecyl(dimethyl)azanium;dodecanoate
PubChem CID18702866
Molecular FormulaC46H95NO2
Molecular Weight694.27 g/mol
Exact Mass693.74
IUPAC Namedihexadecyl(dimethyl)azanium;dodecanoate
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H72N.C12H24O2/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;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-34H2,1-4H3;2-11H2,1H3,(H,13,14)/q+1;/p-1
InChIKeyADFALXBEUNDNPH-UHFFFAOYSA-M
XLogP14.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.27
LogP ≤ 514.68
H-Bond Donors ≤ 50
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'}

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Related Compounds

dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
butanoate;didecyl(dimethyl)azanium
CID 175270974
hexanoate;trimethyl(nonyl)azanium
CID 139992279
hexadecanoate;tetramethylazanium
CID 14251637
10-(tributylazaniumyl)decanoate
CID 172737661
19-(tributylazaniumyl)nonadecanoate
CID 172767534
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of dihexadecyl(dimethyl)azanium;dodecanoate?
The IUPAC name of dihexadecyl(dimethyl)azanium;dodecanoate (CID 18702866) is dihexadecyl(dimethyl)azanium;dodecanoate.
What is the SMILES notation for dihexadecyl(dimethyl)azanium;dodecanoate?
The canonical SMILES for dihexadecyl(dimethyl)azanium;dodecanoate is CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl(dimethyl)azanium;dodecanoate?
The InChIKey is ADFALXBEUNDNPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72N.C12H24O2/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;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-34H2,1-4H3;2-11H2,1H3,(H,13,14)/q+1;/p-1.
What are the key properties of dihexadecyl(dimethyl)azanium;dodecanoate?
dihexadecyl(dimethyl)azanium;dodecanoate has a molecular weight of 694.27 g/mol, XLogP of 14.68, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl(dimethyl)azanium;dodecanoate is sourced from PubChem (CID 18702866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).