(4-carboxy-2-tetradecoxybutyl)-trimethylazanium

C22H46NO3+ — CID 11349254

IUPAC(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCOC(CCC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(17-18-22(24)25)20-23(2,3)4/h21H,5-20H2,1-4H3/p+1
InChIKeyGAPVNDAXUFWABE-UHFFFAOYSA-O
MW372.61 g/mol
LogP5.64
Rot. Bonds19

About (4-carboxy-2-tetradecoxybutyl)-trimethylazanium

(4-carboxy-2-tetradecoxybutyl)-trimethylazanium (PubChem CID 11349254) has the molecular formula C22H46NO3+ and a molecular weight of 372.61 g/mol. Its IUPAC name is (4-carboxy-2-tetradecoxybutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
PubChem CID11349254
Molecular FormulaC22H46NO3+
Molecular Weight372.61 g/mol
Exact Mass372.35
IUPAC Name(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCOC(CCC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(17-18-22(24)25)20-23(2,3)4/h21H,5-20H2,1-4H3/p+1
InChIKeyGAPVNDAXUFWABE-UHFFFAOYSA-O
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-carboxy-2-tetradecoxybutyl)-trimethylazanium 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

(3-carboxy-2-tridecoxypropyl)-trimethylazanium
CID 22407177
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
15-tetradecoxyoctacosanoic acid
CID 123678388
4-pentadecan-8-yloxybutanoic acid
CID 138728813
3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 23432881
[3-carboxy-2-[5-decan-3-yloxypentoxy(hydroxy)phosphanyl]oxypropyl]-trimethylazanium hydroxide
CID 173332032
[3-carboxy-2-(14-hydroxytetradecoxy)propyl]-trimethylazanium
CID 87185532
4-methoxydodecanoic acid
CID 141170784
[3-carboxy-2-[hydroxy(6-octan-2-yloxyhexoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 57136936
3-[(Z)-octadec-9-enoxy]-4-(trimethylazaniumyl)butanoate
CID 51001818
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-2-tetradecoxybutyl)-trimethylazanium?
The IUPAC name of (4-carboxy-2-tetradecoxybutyl)-trimethylazanium (CID 11349254) is (4-carboxy-2-tetradecoxybutyl)-trimethylazanium.
What is the SMILES notation for (4-carboxy-2-tetradecoxybutyl)-trimethylazanium?
The canonical SMILES for (4-carboxy-2-tetradecoxybutyl)-trimethylazanium is CCCCCCCCCCCCCCOC(CCC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (4-carboxy-2-tetradecoxybutyl)-trimethylazanium?
The InChIKey is GAPVNDAXUFWABE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(17-18-22(24)25)20-23(2,3)4/h21H,5-20H2,1-4H3/p+1.
What are the key properties of (4-carboxy-2-tetradecoxybutyl)-trimethylazanium?
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium has a molecular weight of 372.61 g/mol, XLogP of 5.64, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-tetradecoxybutyl)-trimethylazanium is sourced from PubChem (CID 11349254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).