4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol

C48H91NO3Si — CID 170742937

About 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol

4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol (PubChem CID 170742937) has the molecular formula C48H91NO3Si and a molecular weight of 758.35 g/mol. Its IUPAC name is 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol
• PubChem CID: 170742937
• Molecular Formula: C48H91NO3Si
• Molecular Weight: 758.35 g/mol
• Exact Mass: 757.68
• IUPAC Name: 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC
• InChI: InChI=1S/C48H91NO3Si/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-26-27-28-30-35-42-49(44-37-38-45-50)43-36-31-32-39-46-51-48(41-34-29-14-11-8-3)52-53(4,5)47-40-33-16-13-10-7-2/h9,12,17-18,20-21,23-24,26-27,48,50H,6-8,10-11,13-16,19,22,25,28-47H2,1-5H3/b12-9-,18-17-,21-20-,24-23-,27-26-
• InChIKey: RSFGTEFRICHALD-DBURXGRCSA-N
• XLogP: 14.83
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.35
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol?

The IUPAC name of 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol (CID 170742937) is 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol.

What is the SMILES notation for 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol?

The canonical SMILES for 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCN(CCCCO)CCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCCC.

What is the InChIKey of 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol?

The InChIKey is RSFGTEFRICHALD-DBURXGRCSA-N. The full InChI is InChI=1S/C48H91NO3Si/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-26-27-28-30-35-42-49(44-37-38-45-50)43-36-31-32-39-46-51-48(41-34-29-14-11-8-3)52-53(4,5)47-40-33-16-13-10-7-2/h9,12,17-18,20-21,23-24,26-27,48,50H,6-8,10-11,13-16,19,22,25,28-47H2,1-5H3/b12-9-,18-17-,21-20-,24-23-,27-26-.

What are the key properties of 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol?

4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol has a molecular weight of 758.35 g/mol, XLogP of 14.83, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[1-[dimethyl(octyl)silyl]oxyoctoxy]hexyl-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol is sourced from PubChem (CID 170742937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).