dimethyl(dioctadecyl)azanium;dodecanoate

C50H103NO2 — CID 20560140

IUPACdimethyl(dioctadecyl)azanium;dodecanoate
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N.C12H24O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-38H2,1-4H3;2-11H2,1H3,(H,13,14)/q+1;/p-1
InChIKeyALLNCIOHXSCKBV-UHFFFAOYSA-M
MW750.38 g/mol
LogP16.24
Rot. Bonds44

About dimethyl(dioctadecyl)azanium;dodecanoate

dimethyl(dioctadecyl)azanium;dodecanoate (PubChem CID 20560140) has the molecular formula C50H103NO2 and a molecular weight of 750.38 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;dodecanoate.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;dodecanoate
PubChem CID20560140
Molecular FormulaC50H103NO2
Molecular Weight750.38 g/mol
Exact Mass749.80
IUPAC Namedimethyl(dioctadecyl)azanium;dodecanoate
SMILESCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N.C12H24O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-38H2,1-4H3;2-11H2,1H3,(H,13,14)/q+1;/p-1
InChIKeyALLNCIOHXSCKBV-UHFFFAOYSA-M
XLogP16.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.38
LogP ≤ 516.24
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

dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
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
CID 23623890
CID 23623890
octadecanoate
CID 3033836
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;dodecanoate?
The IUPAC name of dimethyl(dioctadecyl)azanium;dodecanoate (CID 20560140) is dimethyl(dioctadecyl)azanium;dodecanoate.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;dodecanoate?
The canonical SMILES for dimethyl(dioctadecyl)azanium;dodecanoate is CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl(dioctadecyl)azanium;dodecanoate?
The InChIKey is ALLNCIOHXSCKBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.C12H24O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h5-38H2,1-4H3;2-11H2,1H3,(H,13,14)/q+1;/p-1.
What are the key properties of dimethyl(dioctadecyl)azanium;dodecanoate?
dimethyl(dioctadecyl)azanium;dodecanoate has a molecular weight of 750.38 g/mol, XLogP of 16.24, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;dodecanoate is sourced from PubChem (CID 20560140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).