2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide

C45H84INO2 — CID 89440930

About 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide (PubChem CID 89440930) has the molecular formula C45H84INO2 and a molecular weight of 798.08 g/mol. Its IUPAC name is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide.

Molecular Properties

• Compound Name: 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide
• PubChem CID: 89440930
• Molecular Formula: C45H84INO2
• Molecular Weight: 798.08 g/mol
• Exact Mass: 797.55
• IUPAC Name: 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC[N+](C)(C)CC)O1.[I-]
• InChI: InChI=1S/C45H84NO2.HI/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(47-43-44(48-45)39-42-46(4,5)8-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h15-18,21-24,44H,6-14,19-20,25-43H2,1-5H3;1H/q+1;/p-1/b17-15-,18-16-,23-21-,24-22-
• InChIKey: XWJXMALGVKGJFH-YIHZIEOQSA-M
• XLogP: 11.00
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.08
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide?

The IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide (CID 89440930) is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide.

What is the SMILES notation for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide?

The canonical SMILES for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC[N+](C)(C)CC)O1.[I-].

What is the InChIKey of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide?

The InChIKey is XWJXMALGVKGJFH-YIHZIEOQSA-M. The full InChI is InChI=1S/C45H84NO2.HI/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-45(47-43-44(48-45)39-42-46(4,5)8-3)41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;/h15-18,21-24,44H,6-14,19-20,25-43H2,1-5H3;1H/q+1;/p-1/b17-15-,18-16-,23-21-,24-22-;.

What are the key properties of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide?

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide has a molecular weight of 798.08 g/mol, XLogP of 11.00, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-ethyl-dimethylazanium iodide is sourced from PubChem (CID 89440930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).