[2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C45H84N2O7 — CID 86751865

About [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 86751865) has the molecular formula C45H84N2O7 and a molecular weight of 765.17 g/mol. Its IUPAC name is [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 86751865
• Molecular Formula: C45H84N2O7
• Molecular Weight: 765.17 g/mol
• Exact Mass: 764.63
• IUPAC Name: [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)NCCN(C)CCO
• InChI: InChI=1S/C45H84N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)52-40-42(54-45(51)46-36-37-47(3)38-39-48)41-53-44(50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42,48H,4-17,22-41H2,1-3H3,(H,46,51)/b20-18-,21-19-
• InChIKey: NXMBYUYBAXRDJP-AUYXYSRISA-N
• XLogP: 11.17
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.17
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 86751865) is [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)NCCN(C)CCO.

What is the InChIKey of [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is NXMBYUYBAXRDJP-AUYXYSRISA-N. The full InChI is InChI=1S/C45H84N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)52-40-42(54-45(51)46-36-37-47(3)38-39-48)41-53-44(50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42,48H,4-17,22-41H2,1-3H3,(H,46,51)/b20-18-,21-19-.

What are the key properties of [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

[2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 765.17 g/mol, XLogP of 11.17, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 86751865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).