carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide

C21H44N2O4 — CID 21150963

IUPACcarboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.[OH-]
InChIInChI=1S/C21H42N2O3.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26;/h4-19H2,1-3H3,(H-,22,24,25,26);1H2
InChIKeyKWMLEHOLXGMBEJ-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.18
Rot. Bonds18

About carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide

carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide (PubChem CID 21150963) has the molecular formula C21H44N2O4 and a molecular weight of 388.59 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
PubChem CID21150963
Molecular FormulaC21H44N2O4
Molecular Weight388.59 g/mol
Exact Mass388.33
IUPAC Namecarboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.[OH-]
InChIInChI=1S/C21H42N2O3.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26;/h4-19H2,1-3H3,(H-,22,24,25,26);1H2
InChIKeyKWMLEHOLXGMBEJ-UHFFFAOYSA-N
XLogP4.18
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
CID 53340482
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium
CID 139603353
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
carboxymethyl-dimethyl-[(tetradecanoylamino)methyl]azanium
CID 20580502
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide?
The IUPAC name of carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide (CID 21150963) is carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide?
The canonical SMILES for carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide is CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O.[OH-].
What is the InChIKey of carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide?
The InChIKey is KWMLEHOLXGMBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26;/h4-19H2,1-3H3,(H-,22,24,25,26);1H2.
What are the key properties of carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide?
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide has a molecular weight of 388.59 g/mol, XLogP of 4.18, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide is sourced from PubChem (CID 21150963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).