bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium

C43H70NO4+ — CID 157140690

About bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium

bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium (PubChem CID 157140690) has the molecular formula C43H70NO4+ and a molecular weight of 665.04 g/mol. Its IUPAC name is bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium.

Molecular Properties

• Compound Name: bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium
• PubChem CID: 157140690
• Molecular Formula: C43H70NO4+
• Molecular Weight: 665.04 g/mol
• Exact Mass: 664.53
• IUPAC Name: bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCC[NH3+]
• InChI: InChI=1S/2C20H30O2.C3H9N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);2-4H2,1H3/p+1/b2*4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: AKDODNUAPWSOQB-SRTJZQPYSA-O
• XLogP: 11.62
• TPSA: 102.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.04
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium?

The IUPAC name of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium (CID 157140690) is bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium.

What is the SMILES notation for bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium?

The canonical SMILES for bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCC[NH3+].

What is the InChIKey of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium?

The InChIKey is AKDODNUAPWSOQB-SRTJZQPYSA-O. The full InChI is InChI=1S/2C20H30O2.C3H9N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-2-3-4/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);2-4H2,1H3/p+1/b2*4-3-,7-6-,10-9-,13-12-,16-15-;.

What are the key properties of bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium?

bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium has a molecular weight of 665.04 g/mol, XLogP of 11.62, 27 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid);propylazanium is sourced from PubChem (CID 157140690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).