carboxymethyl-hexadecyl-dimethylazanium chloride

C20H42ClNO2 — CID 21069695

IUPACcarboxymethyl-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O.[Cl-]
InChIInChI=1S/C20H41NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23;/h4-19H2,1-3H3;1H
InChIKeySTJRBQVWQQEIAV-UHFFFAOYSA-N
MW364.01 g/mol
LogP2.63
Rot. Bonds17

About carboxymethyl-hexadecyl-dimethylazanium chloride

carboxymethyl-hexadecyl-dimethylazanium chloride (PubChem CID 21069695) has the molecular formula C20H42ClNO2 and a molecular weight of 364.01 g/mol. Its IUPAC name is carboxymethyl-hexadecyl-dimethylazanium chloride.

Molecular Properties

Compound Namecarboxymethyl-hexadecyl-dimethylazanium chloride
PubChem CID21069695
Molecular FormulaC20H42ClNO2
Molecular Weight364.01 g/mol
Exact Mass363.29
IUPAC Namecarboxymethyl-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O.[Cl-]
InChIInChI=1S/C20H41NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23;/h4-19H2,1-3H3;1H
InChIKeySTJRBQVWQQEIAV-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.01
LogP ≤ 52.63
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

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carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
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carboxymethyl-(10-hydroxydecyl)-dimethylazanium
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acetic acid;didecyl(dimethyl)azanium
CID 87374171
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
carboxymethyl-dimethyl-(11-sulfanylundecyl)azanium
CID 101240916
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
[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-hexadecyl-dimethylazanium chloride?
The IUPAC name of carboxymethyl-hexadecyl-dimethylazanium chloride (CID 21069695) is carboxymethyl-hexadecyl-dimethylazanium chloride.
What is the SMILES notation for carboxymethyl-hexadecyl-dimethylazanium chloride?
The canonical SMILES for carboxymethyl-hexadecyl-dimethylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)O.[Cl-].
What is the InChIKey of carboxymethyl-hexadecyl-dimethylazanium chloride?
The InChIKey is STJRBQVWQQEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20(22)23;/h4-19H2,1-3H3;1H.
What are the key properties of carboxymethyl-hexadecyl-dimethylazanium chloride?
carboxymethyl-hexadecyl-dimethylazanium chloride has a molecular weight of 364.01 g/mol, XLogP of 2.63, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-hexadecyl-dimethylazanium chloride is sourced from PubChem (CID 21069695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).