[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate

C50H95N3O6 — CID 176870362

About [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate

[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate (PubChem CID 176870362) has the molecular formula C50H95N3O6 and a molecular weight of 834.32 g/mol. Its IUPAC name is [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate.

Molecular Properties

• Compound Name: [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
• PubChem CID: 176870362
• Molecular Formula: C50H95N3O6
• Molecular Weight: 834.32 g/mol
• Exact Mass: 833.72
• IUPAC Name: [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCC[C@@H](O)CN(CCCn1ccnc1)C[C@H](O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C50H95N3O6/c1-5-9-13-17-19-23-32-45(30-21-15-11-7-3)49(56)58-40-27-25-34-47(54)42-53(38-29-37-52-39-36-51-44-52)43-48(55)35-26-28-41-59-50(57)46(31-22-16-12-8-4)33-24-20-18-14-10-6-2/h36,39,44-48,54-55H,5-35,37-38,40-43H2,1-4H3/t45?,46?,47-,48-/m1/s1
• InChIKey: WBWBZWRZCAYYMR-OJFHFFLRSA-N
• XLogP: 12.40
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.32
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?

The IUPAC name of [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate (CID 176870362) is [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate.

What is the SMILES notation for [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?

The canonical SMILES for [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCC[C@@H](O)CN(CCCn1ccnc1)C[C@H](O)CCCCOC(=O)C(CCCCCC)CCCCCCCC.

What is the InChIKey of [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?

The InChIKey is WBWBZWRZCAYYMR-OJFHFFLRSA-N. The full InChI is InChI=1S/C50H95N3O6/c1-5-9-13-17-19-23-32-45(30-21-15-11-7-3)49(56)58-40-27-25-34-47(54)42-53(38-29-37-52-39-36-51-44-52)43-48(55)35-26-28-41-59-50(57)46(31-22-16-12-8-4)33-24-20-18-14-10-6-2/h36,39,44-48,54-55H,5-35,37-38,40-43H2,1-4H3/t45?,46?,47-,48-/m1/s1.

What are the key properties of [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?

[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate has a molecular weight of 834.32 g/mol, XLogP of 12.40, 44 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate is sourced from PubChem (CID 176870362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).