butanoate;didecyl(dimethyl)azanium

C26H55NO2 — CID 175270974

IUPACbutanoate;didecyl(dimethyl)azanium
SMILESCCCC(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C22H48N.C4H8O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3-4(5)6/h5-22H2,1-4H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyNTNWNMCKEQZWGR-UHFFFAOYSA-M
MW413.73 g/mol
LogP6.88
Rot. Bonds20

About butanoate;didecyl(dimethyl)azanium

butanoate;didecyl(dimethyl)azanium (PubChem CID 175270974) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is butanoate;didecyl(dimethyl)azanium.

Molecular Properties

Compound Namebutanoate;didecyl(dimethyl)azanium
PubChem CID175270974
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Namebutanoate;didecyl(dimethyl)azanium
SMILESCCCC(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C22H48N.C4H8O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3-4(5)6/h5-22H2,1-4H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyNTNWNMCKEQZWGR-UHFFFAOYSA-M
XLogP6.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 56.88
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
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
CID 142637190
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
hexanoate;trimethyl(nonyl)azanium
CID 139992279
dimethyl(dioctyl)azanium;methyl carbonate
CID 160720913
butanoate;hexyltin(3+)
CID 160671705
hexadecanoate;tetramethylazanium
CID 14251637
acetic acid;didecyl(dimethyl)azanium
CID 87374171

Frequently Asked Questions

What is the IUPAC name of butanoate;didecyl(dimethyl)azanium?
The IUPAC name of butanoate;didecyl(dimethyl)azanium (CID 175270974) is butanoate;didecyl(dimethyl)azanium.
What is the SMILES notation for butanoate;didecyl(dimethyl)azanium?
The canonical SMILES for butanoate;didecyl(dimethyl)azanium is CCCC(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of butanoate;didecyl(dimethyl)azanium?
The InChIKey is NTNWNMCKEQZWGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C4H8O2/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3-4(5)6/h5-22H2,1-4H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;didecyl(dimethyl)azanium?
butanoate;didecyl(dimethyl)azanium has a molecular weight of 413.73 g/mol, XLogP of 6.88, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;didecyl(dimethyl)azanium is sourced from PubChem (CID 175270974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).