2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium

C32H65N6O2+ — CID 88929101

About 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium

2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium (PubChem CID 88929101) has the molecular formula C32H65N6O2+ and a molecular weight of 565.91 g/mol. Its IUPAC name is 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium.

Molecular Properties

• Compound Name: 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium
• PubChem CID: 88929101
• Molecular Formula: C32H65N6O2+
• Molecular Weight: 565.91 g/mol
• Exact Mass: 565.52
• IUPAC Name: 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CNC(=O)NCCC[N+](CCN)(CCCN)CCCN
• InChI: InChI=1S/C32H64N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31(39)30-37-32(40)36-25-20-28-38(29-24-35,26-18-22-33)27-19-23-34/h6-7,9-10H,2-5,8,11-30,33-35H2,1H3,(H-,36,37,40)/p+1/b7-6-,10-9-
• InChIKey: LRTNLDRRFDHMHA-HZJYTTRNSA-O
• XLogP: 4.92
• TPSA: 136.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.91
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
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-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium?

The IUPAC name of 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium (CID 88929101) is 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium.

What is the SMILES notation for 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium?

The canonical SMILES for 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)CNC(=O)NCCC[N+](CCN)(CCCN)CCCN.

What is the InChIKey of 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium?

The InChIKey is LRTNLDRRFDHMHA-HZJYTTRNSA-O. The full InChI is InChI=1S/C32H64N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31(39)30-37-32(40)36-25-20-28-38(29-24-35,26-18-22-33)27-19-23-34/h6-7,9-10H,2-5,8,11-30,33-35H2,1H3,(H-,36,37,40)/p+1/b7-6-,10-9-.

What are the key properties of 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium?

2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium has a molecular weight of 565.91 g/mol, XLogP of 4.92, 29 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl-bis(3-aminopropyl)-[3-[[(11Z,14Z)-2-oxoicosa-11,14-dienyl]carbamoylamino]propyl]azanium is sourced from PubChem (CID 88929101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).