azanium 19,19-dimethylicosanoate

C22H47NO2 — CID 141464670

IUPACazanium 19,19-dimethylicosanoate
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCC(=O)[O-].[NH4+]
InChIInChI=1S/C22H44O2.H3N/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(23)24;/h4-20H2,1-3H3,(H,23,24);1H3
InChIKeyYLUOIFVDPAKPJE-UHFFFAOYSA-N
MW357.62 g/mol
LogP6.79
Rot. Bonds17

About azanium 19,19-dimethylicosanoate

azanium 19,19-dimethylicosanoate (PubChem CID 141464670) has the molecular formula C22H47NO2 and a molecular weight of 357.62 g/mol. Its IUPAC name is azanium 19,19-dimethylicosanoate.

Molecular Properties

Compound Nameazanium 19,19-dimethylicosanoate
PubChem CID141464670
Molecular FormulaC22H47NO2
Molecular Weight357.62 g/mol
Exact Mass357.36
IUPAC Nameazanium 19,19-dimethylicosanoate
SMILESCC(C)(C)CCCCCCCCCCCCCCCCCC(=O)[O-].[NH4+]
InChIInChI=1S/C22H44O2.H3N/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(23)24;/h4-20H2,1-3H3,(H,23,24);1H3
InChIKeyYLUOIFVDPAKPJE-UHFFFAOYSA-N
XLogP6.79
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 56.79
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

calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
CID 173015886
CID 173015886
7,7-dimethyloctanoate;niobium;borate
CID 175224154
bis(6,6-dimethylheptanoate);dimethyltin(2+)
CID 160545189
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
diazanium;decanedioate;tetrahydrate
CID 164522068

Frequently Asked Questions

What is the IUPAC name of azanium 19,19-dimethylicosanoate?
The IUPAC name of azanium 19,19-dimethylicosanoate (CID 141464670) is azanium 19,19-dimethylicosanoate.
What is the SMILES notation for azanium 19,19-dimethylicosanoate?
The canonical SMILES for azanium 19,19-dimethylicosanoate is CC(C)(C)CCCCCCCCCCCCCCCCCC(=O)[O-].[NH4+].
What is the InChIKey of azanium 19,19-dimethylicosanoate?
The InChIKey is YLUOIFVDPAKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.H3N/c1-22(2,3)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(23)24;/h4-20H2,1-3H3,(H,23,24);1H3.
What are the key properties of azanium 19,19-dimethylicosanoate?
azanium 19,19-dimethylicosanoate has a molecular weight of 357.62 g/mol, XLogP of 6.79, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 19,19-dimethylicosanoate is sourced from PubChem (CID 141464670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).