carboxymethyl-docosyl-dimethylazanium

C26H54NO2+ — CID 21149404

IUPACcarboxymethyl-docosyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3/p+1
InChIKeySQXSZTQNKBBYPM-UHFFFAOYSA-O
MW412.72 g/mol
LogP7.97
Rot. Bonds23

About carboxymethyl-docosyl-dimethylazanium

carboxymethyl-docosyl-dimethylazanium (PubChem CID 21149404) has the molecular formula C26H54NO2+ and a molecular weight of 412.72 g/mol. Its IUPAC name is carboxymethyl-docosyl-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-docosyl-dimethylazanium
PubChem CID21149404
Molecular FormulaC26H54NO2+
Molecular Weight412.72 g/mol
Exact Mass412.41
IUPAC Namecarboxymethyl-docosyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3/p+1
InChIKeySQXSZTQNKBBYPM-UHFFFAOYSA-O
XLogP7.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
CID 57255272
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738
acetic acid;didecyl(dimethyl)azanium
CID 87374171
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium
CID 101240916
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-docosyl-dimethylazanium?
The IUPAC name of carboxymethyl-docosyl-dimethylazanium (CID 21149404) is carboxymethyl-docosyl-dimethylazanium.
What is the SMILES notation for carboxymethyl-docosyl-dimethylazanium?
The canonical SMILES for carboxymethyl-docosyl-dimethylazanium is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-docosyl-dimethylazanium?
The InChIKey is SQXSZTQNKBBYPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(2,3)25-26(28)29/h4-25H2,1-3H3/p+1.
What are the key properties of carboxymethyl-docosyl-dimethylazanium?
carboxymethyl-docosyl-dimethylazanium has a molecular weight of 412.72 g/mol, XLogP of 7.97, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-docosyl-dimethylazanium is sourced from PubChem (CID 21149404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).