[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium

C25H48NO3+ — CID 156963563

IUPAC[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/C=C/C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29,22-24(27)28)23-26(2,3)4/h18-21,29H,5-17,22-23H2,1-4H3/p+1/b19-18+,21-20+
InChIKeyRHIDLCOXTYRESP-HYGARKJASA-O
MW410.66 g/mol
LogP6.10
Rot. Bonds19

About [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium

[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium (PubChem CID 156963563) has the molecular formula C25H48NO3+ and a molecular weight of 410.66 g/mol. Its IUPAC name is [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium.

Molecular Properties

Compound Name[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium
PubChem CID156963563
Molecular FormulaC25H48NO3+
Molecular Weight410.66 g/mol
Exact Mass410.36
IUPAC Name[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/C=C/C(O)(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29,22-24(27)28)23-26(2,3)4/h18-21,29H,5-17,22-23H2,1-4H3/p+1/b19-18+,21-20+
InChIKeyRHIDLCOXTYRESP-HYGARKJASA-O
XLogP6.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-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

(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
CID 156963711
(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
CID 143599483
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
pentadeca-3,5-dienoic acid
CID 91404982
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
octadeca-3,5-dienoic acid
CID 54573818
heptacosa-12,14-dienoic acid
CID 172824582
pentadeca-5,7-dienoic acid
CID 123590047
dec-3-ene-1,2,2-tricarboxylic acid
CID 166453882

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium?
The IUPAC name of [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium (CID 156963563) is [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium.
What is the SMILES notation for [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium?
The canonical SMILES for [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium is CCCCCCCCCCCCCC/C=C/C=C/C(O)(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium?
The InChIKey is RHIDLCOXTYRESP-HYGARKJASA-O. The full InChI is InChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29,22-24(27)28)23-26(2,3)4/h18-21,29H,5-17,22-23H2,1-4H3/p+1/b19-18+,21-20+.
What are the key properties of [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium?
[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium has a molecular weight of 410.66 g/mol, XLogP of 6.10, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium is sourced from PubChem (CID 156963563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).