[2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C57H108N4O8 — CID 100995841

About [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 100995841) has the molecular formula C57H108N4O8 and a molecular weight of 977.51 g/mol. Its IUPAC name is [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 100995841
• Molecular Formula: C57H108N4O8
• Molecular Weight: 977.51 g/mol
• Exact Mass: 976.82
• IUPAC Name: [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCNCCCN(C)C)COC(=O)CCNCCCN(C)C
• InChI: InChI=1S/C57H108N4O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-53(62)66-49-57(51-68-55(64)41-45-58-43-37-47-60(3)4,52-69-56(65)42-46-59-44-38-48-61(5)6)50-67-54(63)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,58-59H,7-20,25-52H2,1-6H3/b23-21-,24-22-
• InChIKey: UFWGZOJLNGJMRA-SXAUZNKPSA-N
• XLogP: 12.08
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.51
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 100995841) is [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCNCCCN(C)C)COC(=O)CCNCCCN(C)C.

What is the InChIKey of [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is UFWGZOJLNGJMRA-SXAUZNKPSA-N. The full InChI is InChI=1S/C57H108N4O8/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-53(62)66-49-57(51-68-55(64)41-45-58-43-37-47-60(3)4,52-69-56(65)42-46-59-44-38-48-61(5)6)50-67-54(63)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,58-59H,7-20,25-52H2,1-6H3/b23-21-,24-22-.

What are the key properties of [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

[2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 977.51 g/mol, XLogP of 12.08, 52 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[3-[3-(dimethylamino)propylamino]propanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 100995841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).