[3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

C46H88N3O9P — CID 74763896

About [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

[3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (PubChem CID 74763896) has the molecular formula C46H88N3O9P and a molecular weight of 858.20 g/mol. Its IUPAC name is [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• PubChem CID: 74763896
• Molecular Formula: C46H88N3O9P
• Molecular Weight: 858.20 g/mol
• Exact Mass: 857.63
• IUPAC Name: [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OC)OCCNC(=O)C(N)CCN
• InChI: InChI=1S/C46H88N3O9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(50)55-40-42(41-57-59(53,54-3)56-39-38-49-46(52)43(48)36-37-47)58-45(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41,47-48H2,1-3H3,(H,49,52)/b20-18+,21-19-
• InChIKey: STZSQBNHENMYGU-FXUQRDQZSA-N
• XLogP: 11.10
• TPSA: 178.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.20
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The IUPAC name of [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate (CID 74763896) is [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate.

What is the SMILES notation for [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The canonical SMILES for [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OC)OCCNC(=O)C(N)CCN.

What is the InChIKey of [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

The InChIKey is STZSQBNHENMYGU-FXUQRDQZSA-N. The full InChI is InChI=1S/C46H88N3O9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(50)55-40-42(41-57-59(53,54-3)56-39-38-49-46(52)43(48)36-37-47)58-45(51)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43H,4-17,22-41,47-48H2,1-3H3,(H,49,52)/b20-18+,21-19-.

What are the key properties of [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate?

[3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate has a molecular weight of 858.20 g/mol, XLogP of 11.10, 44 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,4-diaminobutanoylamino)ethoxy-methoxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate is sourced from PubChem (CID 74763896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).