[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium

C26H52NO4+ — CID 155797564

IUPAC[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26(31,22-25(29)30)23-27(2,3)4/h31H,5-23H2,1-4H3/p+1
InChIKeyGZUKQDAVXORTPW-UHFFFAOYSA-O
MW442.71 g/mol
LogP6.12
Rot. Bonds22

About [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium

[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium (PubChem CID 155797564) has the molecular formula C26H52NO4+ and a molecular weight of 442.71 g/mol. Its IUPAC name is [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
PubChem CID155797564
Molecular FormulaC26H52NO4+
Molecular Weight442.71 g/mol
Exact Mass442.39
IUPAC Name[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26(31,22-25(29)30)23-27(2,3)4/h31H,5-23H2,1-4H3/p+1
InChIKeyGZUKQDAVXORTPW-UHFFFAOYSA-O
XLogP6.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 56.12
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'}

Analyze [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-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

[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
[2-(carboxymethyl)-2,3-dihydroxy-5-oxooctadec-3-enyl]-trimethylazanium
CID 154408562
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
3,3-diamino-4-oxononadecanoic acid
CID 118609165
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
CID 173362229

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium (CID 155797564) is [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium?
The InChIKey is GZUKQDAVXORTPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26(31,22-25(29)30)23-27(2,3)4/h31H,5-23H2,1-4H3/p+1.
What are the key properties of [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium?
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium has a molecular weight of 442.71 g/mol, XLogP of 6.12, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium is sourced from PubChem (CID 155797564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).