1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate

C50H94N4O5 — CID 126556321

About 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate

1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate (PubChem CID 126556321) has the molecular formula C50H94N4O5 and a molecular weight of 831.32 g/mol. Its IUPAC name is 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate
• PubChem CID: 126556321
• Molecular Formula: C50H94N4O5
• Molecular Weight: 831.32 g/mol
• Exact Mass: 830.72
• IUPAC Name: 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(NC(=O)CN1CCNCCNCC1)C(=O)OCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C50H94N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-59-50(57)47(53-48(55)46-54-42-40-51-38-39-52-41-43-54)36-37-49(56)58-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,47,51-52H,3-17,22-46H2,1-2H3,(H,53,55)/b20-18-,21-19-
• InChIKey: PGWJIRDMOPGUQA-AUYXYSRISA-N
• XLogP: 11.30
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.32
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate?

The IUPAC name of 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate (CID 126556321) is 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate.

What is the SMILES notation for 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate?

The canonical SMILES for 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCC(NC(=O)CN1CCNCCNCC1)C(=O)OCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate?

The InChIKey is PGWJIRDMOPGUQA-AUYXYSRISA-N. The full InChI is InChI=1S/C50H94N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-59-50(57)47(53-48(55)46-54-42-40-51-38-39-52-41-43-54)36-37-49(56)58-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,47,51-52H,3-17,22-46H2,1-2H3,(H,53,55)/b20-18-,21-19-.

What are the key properties of 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate?

1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate has a molecular weight of 831.32 g/mol, XLogP of 11.30, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate is sourced from PubChem (CID 126556321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).