4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol

C50H97NO5Si2 — CID 170743263

About 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol

4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol (PubChem CID 170743263) has the molecular formula C50H97NO5Si2 and a molecular weight of 848.50 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol
• PubChem CID: 170743263
• Molecular Formula: C50H97NO5Si2
• Molecular Weight: 848.50 g/mol
• Exact Mass: 847.69
• IUPAC Name: 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(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)CCCCCC(OCCCCCCCC)O[Si](C)(C)O[Si](C)(C)OCCCCCCCC
• InChI: InChI=1S/C50H97NO5Si2/c1-8-11-14-17-20-21-22-23-24-25-26-27-28-29-30-31-32-37-44-51(46-39-40-47-52)45-38-35-36-43-50(53-48-41-33-18-15-12-9-2)55-58(6,7)56-57(4,5)54-49-42-34-19-16-13-10-3/h11,14,20-21,23-24,26-27,29-30,50,52H,8-10,12-13,15-19,22,25,28,31-49H2,1-7H3/b14-11-,21-20-,24-23-,27-26-,30-29-
• InChIKey: HMKLBRPOIHVNOB-CBNOXGGWSA-N
• XLogP: 15.06
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.50
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol?

The IUPAC name of 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol (CID 170743263) is 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol.

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

The canonical SMILES for 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(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)CCCCCC(OCCCCCCCC)O[Si](C)(C)O[Si](C)(C)OCCCCCCCC.

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

The InChIKey is HMKLBRPOIHVNOB-CBNOXGGWSA-N. The full InChI is InChI=1S/C50H97NO5Si2/c1-8-11-14-17-20-21-22-23-24-25-26-27-28-29-30-31-32-37-44-51(46-39-40-47-52)45-38-35-36-43-50(53-48-41-33-18-15-12-9-2)55-58(6,7)56-57(4,5)54-49-42-34-19-16-13-10-3/h11,14,20-21,23-24,26-27,29-30,50,52H,8-10,12-13,15-19,22,25,28,31-49H2,1-7H3/b14-11-,21-20-,24-23-,27-26-,30-29-.

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

4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol has a molecular weight of 848.50 g/mol, XLogP of 15.06, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[dimethyl(octoxy)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]amino]butan-1-ol is sourced from PubChem (CID 170743263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).