3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium

C44H87N4O2+ — CID 59046398

About 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium

3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium (PubChem CID 59046398) has the molecular formula C44H87N4O2+ and a molecular weight of 704.21 g/mol. Its IUPAC name is 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium
• PubChem CID: 59046398
• Molecular Formula: C44H87N4O2+
• Molecular Weight: 704.21 g/mol
• Exact Mass: 703.68
• IUPAC Name: 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium
• SMILES: CCCCCCCC/C=C\CCCCCCCC[N+](=C=O)CCCN(CCN)CCNCOCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C44H87N4O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-48(44-49)39-34-38-47(40-35-45)41-36-46-43-50-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,46H,3-16,20,22-43,45H2,1-2H3/q+1/b19-17-,21-18-
• InChIKey: NQLIUCOGYHPZLS-HWSICPKZSA-N
• XLogP: 11.23
• TPSA: 70.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.21
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium?

The IUPAC name of 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium (CID 59046398) is 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium.

What is the SMILES notation for 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium?

The canonical SMILES for 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium is CCCCCCCC/C=C\CCCCCCCC[N+](=C=O)CCCN(CCN)CCNCOCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium?

The InChIKey is NQLIUCOGYHPZLS-HWSICPKZSA-N. The full InChI is InChI=1S/C44H87N4O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-48(44-49)39-34-38-47(40-35-45)41-36-46-43-50-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,46H,3-16,20,22-43,45H2,1-2H3/q+1/b19-17-,21-18-.

What are the key properties of 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium?

3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium has a molecular weight of 704.21 g/mol, XLogP of 11.23, 42 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-aminoethyl-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]amino]propyl-[(Z)-octadec-9-enyl]-(oxomethylidene)azanium is sourced from PubChem (CID 59046398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).