1-carboxyethyl(trihexyl)azanium

C21H44NO2+ — CID 139977305

IUPAC1-carboxyethyl(trihexyl)azanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)C(C)C(=O)O
InChIInChI=1S/C21H43NO2/c1-5-8-11-14-17-22(20(4)21(23)24,18-15-12-9-6-2)19-16-13-10-7-3/h20H,5-19H2,1-4H3/p+1
InChIKeyDYUBMSYFCHBXJT-UHFFFAOYSA-O
MW342.59 g/mol
LogP6.02
Rot. Bonds17

About 1-carboxyethyl(trihexyl)azanium

1-carboxyethyl(trihexyl)azanium (PubChem CID 139977305) has the molecular formula C21H44NO2+ and a molecular weight of 342.59 g/mol. Its IUPAC name is 1-carboxyethyl(trihexyl)azanium.

Molecular Properties

Compound Name1-carboxyethyl(trihexyl)azanium
PubChem CID139977305
Molecular FormulaC21H44NO2+
Molecular Weight342.59 g/mol
Exact Mass342.34
IUPAC Name1-carboxyethyl(trihexyl)azanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)C(C)C(=O)O
InChIInChI=1S/C21H43NO2/c1-5-8-11-14-17-22(20(4)21(23)24,18-15-12-9-6-2)19-16-13-10-7-3/h20H,5-19H2,1-4H3/p+1
InChIKeyDYUBMSYFCHBXJT-UHFFFAOYSA-O
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.02
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'}

Analyze 1-carboxyethyl(trihexyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
CID 177468186
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
tributyl(1-carboxydodecyl)azanium
CID 87850876
1-carboxyethyl-di(hexadecanoyl)-methylazanium
CID 175396522
[carboxy(hydroxy)methyl]-didecyl-methylazanium
CID 130276258
2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium
CID 101283320
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl(trihexyl)azanium?
The IUPAC name of 1-carboxyethyl(trihexyl)azanium (CID 139977305) is 1-carboxyethyl(trihexyl)azanium.
What is the SMILES notation for 1-carboxyethyl(trihexyl)azanium?
The canonical SMILES for 1-carboxyethyl(trihexyl)azanium is CCCCCC[N+](CCCCCC)(CCCCCC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl(trihexyl)azanium?
The InChIKey is DYUBMSYFCHBXJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43NO2/c1-5-8-11-14-17-22(20(4)21(23)24,18-15-12-9-6-2)19-16-13-10-7-3/h20H,5-19H2,1-4H3/p+1.
What are the key properties of 1-carboxyethyl(trihexyl)azanium?
1-carboxyethyl(trihexyl)azanium has a molecular weight of 342.59 g/mol, XLogP of 6.02, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl(trihexyl)azanium is sourced from PubChem (CID 139977305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).