1-carboxyoctadecyl(triethyl)azanium

C25H52NO2+ — CID 87851358

IUPAC1-carboxyoctadecyl(triethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)[N+](CC)(CC)CC
InChIInChI=1S/C25H51NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(27)28)26(6-2,7-3)8-4/h24H,5-23H2,1-4H3/p+1
InChIKeyOCTVMMYQBCEXHY-UHFFFAOYSA-O
MW398.70 g/mol
LogP7.58
Rot. Bonds21

About 1-carboxyoctadecyl(triethyl)azanium

1-carboxyoctadecyl(triethyl)azanium (PubChem CID 87851358) has the molecular formula C25H52NO2+ and a molecular weight of 398.70 g/mol. Its IUPAC name is 1-carboxyoctadecyl(triethyl)azanium.

Molecular Properties

Compound Name1-carboxyoctadecyl(triethyl)azanium
PubChem CID87851358
Molecular FormulaC25H52NO2+
Molecular Weight398.70 g/mol
Exact Mass398.40
IUPAC Name1-carboxyoctadecyl(triethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(C(=O)O)[N+](CC)(CC)CC
InChIInChI=1S/C25H51NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(27)28)26(6-2,7-3)8-4/h24H,5-23H2,1-4H3/p+1
InChIKeyOCTVMMYQBCEXHY-UHFFFAOYSA-O
XLogP7.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.58
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-carboxyoctadecyl(triethyl)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

tributyl(1-carboxydodecyl)azanium
CID 87850876
1-hydroxy-N,N-dimethyl-1-oxododecan-2-amine oxide
CID 141398915
2-iodotetradecanoic acid
CID 536352
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2,3-di(icosyl)butanedioic acid
CID 140519407
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 1-carboxyoctadecyl(triethyl)azanium?
The IUPAC name of 1-carboxyoctadecyl(triethyl)azanium (CID 87851358) is 1-carboxyoctadecyl(triethyl)azanium.
What is the SMILES notation for 1-carboxyoctadecyl(triethyl)azanium?
The canonical SMILES for 1-carboxyoctadecyl(triethyl)azanium is CCCCCCCCCCCCCCCCCC(C(=O)O)[N+](CC)(CC)CC.
What is the InChIKey of 1-carboxyoctadecyl(triethyl)azanium?
The InChIKey is OCTVMMYQBCEXHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H51NO2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25(27)28)26(6-2,7-3)8-4/h24H,5-23H2,1-4H3/p+1.
What are the key properties of 1-carboxyoctadecyl(triethyl)azanium?
1-carboxyoctadecyl(triethyl)azanium has a molecular weight of 398.70 g/mol, XLogP of 7.58, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyoctadecyl(triethyl)azanium is sourced from PubChem (CID 87851358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).