didecyl(dimethyl)azanium;ethyl carbonate

C25H53NO3 — CID 22256010

IUPACdidecyl(dimethyl)azanium;ethyl carbonate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCOC(=O)[O-]
InChIInChI=1S/C22H48N.C3H6O3/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-6-3(4)5/h5-22H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyBLIGBYQXQRWDPQ-UHFFFAOYSA-M
MW415.70 g/mol
LogP6.71
Rot. Bonds19

About didecyl(dimethyl)azanium;ethyl carbonate

didecyl(dimethyl)azanium;ethyl carbonate (PubChem CID 22256010) has the molecular formula C25H53NO3 and a molecular weight of 415.70 g/mol. Its IUPAC name is didecyl(dimethyl)azanium;ethyl carbonate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium;ethyl carbonate
PubChem CID22256010
Molecular FormulaC25H53NO3
Molecular Weight415.70 g/mol
Exact Mass415.40
IUPAC Namedidecyl(dimethyl)azanium;ethyl carbonate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCOC(=O)[O-]
InChIInChI=1S/C22H48N.C3H6O3/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-6-3(4)5/h5-22H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyBLIGBYQXQRWDPQ-UHFFFAOYSA-M
XLogP6.71
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.70
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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(dioctyl)azanium;methyl carbonate
CID 160720913
ethyl carbonate;tributyl(methyl)azanium
CID 137355967
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
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
CID 142637190
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
decyl-dimethyl-tetradecylazanium
CID 13075680
dodecyl-dimethyl-undecylazanium
CID 21491028

Frequently Asked Questions

What is the IUPAC name of didecyl(dimethyl)azanium;ethyl carbonate?
The IUPAC name of didecyl(dimethyl)azanium;ethyl carbonate (CID 22256010) is didecyl(dimethyl)azanium;ethyl carbonate.
What is the SMILES notation for didecyl(dimethyl)azanium;ethyl carbonate?
The canonical SMILES for didecyl(dimethyl)azanium;ethyl carbonate is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.CCOC(=O)[O-].
What is the InChIKey of didecyl(dimethyl)azanium;ethyl carbonate?
The InChIKey is BLIGBYQXQRWDPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C3H6O3/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-6-3(4)5/h5-22H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of didecyl(dimethyl)azanium;ethyl carbonate?
didecyl(dimethyl)azanium;ethyl carbonate has a molecular weight of 415.70 g/mol, XLogP of 6.71, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium;ethyl carbonate is sourced from PubChem (CID 22256010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).