2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium

C33H66N5O2+ — CID 88929136

About 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium

2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium (PubChem CID 88929136) has the molecular formula C33H66N5O2+ and a molecular weight of 564.92 g/mol. Its IUPAC name is 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium
• PubChem CID: 88929136
• Molecular Formula: C33H66N5O2+
• Molecular Weight: 564.92 g/mol
• Exact Mass: 564.52
• IUPAC Name: 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCC(=O)NCCC[N+](CCN)(CCCN)CCCN
• InChI: InChI=1S/C33H65N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(39)22-23-33(40)37-27-20-30-38(31-26-36,28-18-24-34)29-19-25-35/h6-7,9-10H,2-5,8,11-31,34-36H2,1H3/p+1/b7-6-,10-9-
• InChIKey: ZNFFKSXMUGPJBU-HZJYTTRNSA-O
• XLogP: 5.52
• TPSA: 124.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium?

The IUPAC name of 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium (CID 88929136) is 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium.

What is the SMILES notation for 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium?

The canonical SMILES for 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CCC(=O)NCCC[N+](CCN)(CCCN)CCCN.

What is the InChIKey of 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium?

The InChIKey is ZNFFKSXMUGPJBU-HZJYTTRNSA-O. The full InChI is InChI=1S/C33H65N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(39)22-23-33(40)37-27-20-30-38(31-26-36,28-18-24-34)29-19-25-35/h6-7,9-10H,2-5,8,11-31,34-36H2,1H3/p+1/b7-6-,10-9-.

What are the key properties of 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium?

2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium has a molecular weight of 564.92 g/mol, XLogP of 5.52, 30 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl-bis(3-aminopropyl)-[3-[[(13Z,16Z)-4-oxodocosa-13,16-dienoyl]amino]propyl]azanium is sourced from PubChem (CID 88929136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).