2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol

C45H85NO5S — CID 176937235

About 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol

2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 176937235) has the molecular formula C45H85NO5S and a molecular weight of 752.24 g/mol. Its IUPAC name is 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol
• PubChem CID: 176937235
• Molecular Formula: C45H85NO5S
• Molecular Weight: 752.24 g/mol
• Exact Mass: 751.61
• IUPAC Name: 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OS(C)(C)OCCCCCCN(CCO)CCO
• InChI: InChI=1S/C45H85NO5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-45(49-41-34-44(5)32-28-31-43(4)30-27-29-42(2)3)51-52(6,7)50-40-26-23-22-25-35-46(36-38-47)37-39-48/h12-13,15-16,29,31,34,45,47-48H,8-11,14,17-28,30,32-33,35-41H2,1-7H3/b13-12-,16-15-,43-31+,44-34+
• InChIKey: YPOPBASAFFDKLK-RRBSNQEVSA-N
• XLogP: 12.34
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.24
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol?

The IUPAC name of 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol (CID 176937235) is 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol?

The canonical SMILES for 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol is CCCCC/C=C\C/C=C\CCCCCCCC(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OS(C)(C)OCCCCCCN(CCO)CCO.

What is the InChIKey of 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol?

The InChIKey is YPOPBASAFFDKLK-RRBSNQEVSA-N. The full InChI is InChI=1S/C45H85NO5S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-45(49-41-34-44(5)32-28-31-43(4)30-27-29-42(2)3)51-52(6,7)50-40-26-23-22-25-35-46(36-38-47)37-39-48/h12-13,15-16,29,31,34,45,47-48H,8-11,14,17-28,30,32-33,35-41H2,1-7H3/b13-12-,16-15-,43-31+,44-34+.

What are the key properties of 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol?

2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 752.24 g/mol, XLogP of 12.34, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[dimethyl-[(9Z,12Z)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]octadeca-9,12-dienoxy]-λ4-sulfanyl]oxyhexyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 176937235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).