butanoate;dimethyl(octadecyl)azanium

C24H51NO2 — CID 139671135

IUPACbutanoate;dimethyl(octadecyl)azanium
SMILESCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[NH+](C)C
InChIInChI=1S/C20H43N.C4H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4(5)6/h4-20H2,1-3H3;2-3H2,1H3,(H,5,6)
InChIKeyWFZIGCKITRXEPQ-UHFFFAOYSA-N
MW385.68 g/mol
LogP4.93
Rot. Bonds19

About butanoate;dimethyl(octadecyl)azanium

butanoate;dimethyl(octadecyl)azanium (PubChem CID 139671135) has the molecular formula C24H51NO2 and a molecular weight of 385.68 g/mol. Its IUPAC name is butanoate;dimethyl(octadecyl)azanium.

Molecular Properties

Compound Namebutanoate;dimethyl(octadecyl)azanium
PubChem CID139671135
Molecular FormulaC24H51NO2
Molecular Weight385.68 g/mol
Exact Mass385.39
IUPAC Namebutanoate;dimethyl(octadecyl)azanium
SMILESCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[NH+](C)C
InChIInChI=1S/C20H43N.C4H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4(5)6/h4-20H2,1-3H3;2-3H2,1H3,(H,5,6)
InChIKeyWFZIGCKITRXEPQ-UHFFFAOYSA-N
XLogP4.93
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.68
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
2-hydroxyethyl(dimethyl)azanium;octanoate
CID 57346607
decyl(dimethyl)azanium;2,2-dimethylpropanoate
CID 87523639
ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
didecyl(methyl)azanium acetate
CID 122696251
tris(hexadecyl(dimethyl)azanium);phosphate
CID 22924862
dimethyl(octyl)azanium;octadecanoic acid;bromide
CID 160849923
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
butanoate;hexyltin(3+)
CID 160671705

Frequently Asked Questions

What is the IUPAC name of butanoate;dimethyl(octadecyl)azanium?
The IUPAC name of butanoate;dimethyl(octadecyl)azanium (CID 139671135) is butanoate;dimethyl(octadecyl)azanium.
What is the SMILES notation for butanoate;dimethyl(octadecyl)azanium?
The canonical SMILES for butanoate;dimethyl(octadecyl)azanium is CCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[NH+](C)C.
What is the InChIKey of butanoate;dimethyl(octadecyl)azanium?
The InChIKey is WFZIGCKITRXEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C4H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;1-2-3-4(5)6/h4-20H2,1-3H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoate;dimethyl(octadecyl)azanium?
butanoate;dimethyl(octadecyl)azanium has a molecular weight of 385.68 g/mol, XLogP of 4.93, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;dimethyl(octadecyl)azanium is sourced from PubChem (CID 139671135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).