[(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium

C27H44NO4+ — CID 172651896

About [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium

[(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium (PubChem CID 172651896) has the molecular formula C27H44NO4+ and a molecular weight of 446.65 g/mol. Its IUPAC name is [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium
• PubChem CID: 172651896
• Molecular Formula: C27H44NO4+
• Molecular Weight: 446.65 g/mol
• Exact Mass: 446.33
• IUPAC Name: [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C(=O)O)C(O)C[N+](C)(C)C
• InChI: InChI=1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)26(27(31)32)25(30)23-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25-26,30H,5,8,11,14,17,20-23H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: JTRFKPVMCGAUDZ-WMPRHZDHSA-O
• XLogP: 5.25
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium?

The IUPAC name of [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium (CID 172651896) is [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium.

What is the SMILES notation for [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium?

The canonical SMILES for [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(C(=O)O)C(O)C[N+](C)(C)C.

What is the InChIKey of [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium?

The InChIKey is JTRFKPVMCGAUDZ-WMPRHZDHSA-O. The full InChI is InChI=1S/C27H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)26(27(31)32)25(30)23-28(2,3)4/h6-7,9-10,12-13,15-16,18-19,25-26,30H,5,8,11,14,17,20-23H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium?

[(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium has a molecular weight of 446.65 g/mol, XLogP of 5.25, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8Z,11Z,14Z,17Z,20Z)-3-carboxy-2-hydroxy-4-oxotricosa-8,11,14,17,20-pentaenyl]-trimethylazanium is sourced from PubChem (CID 172651896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).