carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium

C21H44NO4+ — CID 57255272

IUPACcarboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
SMILESCCCCCCCCCCCCCCOOCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C21H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26-19-16-17-22(2,3)20-21(23)24/h4-20H2,1-3H3/p+1
InChIKeyWQERFQMKOZQWFK-UHFFFAOYSA-O
MW374.59 g/mol
LogP5.19
Rot. Bonds20

About carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium

carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium (PubChem CID 57255272) has the molecular formula C21H44NO4+ and a molecular weight of 374.59 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
PubChem CID57255272
Molecular FormulaC21H44NO4+
Molecular Weight374.59 g/mol
Exact Mass374.33
IUPAC Namecarboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
SMILESCCCCCCCCCCCCCCOOCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C21H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26-19-16-17-22(2,3)20-21(23)24/h4-20H2,1-3H3/p+1
InChIKeyWQERFQMKOZQWFK-UHFFFAOYSA-O
XLogP5.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

carboxymethyl-docosyl-dimethylazanium
CID 21149404
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium
CID 139603353
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 102439976
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
carboxymethyl-dodecoxycarbonyl-dimethylazanium
CID 91083151
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium (CID 57255272) is carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium is CCCCCCCCCCCCCCOOCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium?
The InChIKey is WQERFQMKOZQWFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26-19-16-17-22(2,3)20-21(23)24/h4-20H2,1-3H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium?
carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium has a molecular weight of 374.59 g/mol, XLogP of 5.19, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium is sourced from PubChem (CID 57255272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).