(S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide

C46H92INO5 — CID 146448032

About (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide

(S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide (PubChem CID 146448032) has the molecular formula C46H92INO5 and a molecular weight of 866.15 g/mol. Its IUPAC name is (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide.

Molecular Properties

• Compound Name: (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide
• PubChem CID: 146448032
• Molecular Formula: C46H92INO5
• Molecular Weight: 866.15 g/mol
• Exact Mass: 865.60
• IUPAC Name: (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide
• SMILES: CCCCCCCCCOC(=O)CCCCCCC[N@+](C)(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.[I-]
• InChI: InChI=1S/C46H92NO5.HI/c1-5-8-11-14-17-26-33-43-51-45(49)37-29-22-18-24-31-39-47(4,41-34-42-48)40-32-25-19-23-30-38-46(50)52-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3;/h44,48H,5-43H2,1-4H3;1H/q+1;/p-1/t47-;/m0./s1
• InChIKey: HOHUKRKECBBRQL-BJHLXECISA-M
• XLogP: 10.21
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.15
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide?

The IUPAC name of (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide (CID 146448032) is (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide.

What is the SMILES notation for (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide?

The canonical SMILES for (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide is CCCCCCCCCOC(=O)CCCCCCC[N@+](C)(CCCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.[I-].

What is the InChIKey of (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide?

The InChIKey is HOHUKRKECBBRQL-BJHLXECISA-M. The full InChI is InChI=1S/C46H92NO5.HI/c1-5-8-11-14-17-26-33-43-51-45(49)37-29-22-18-24-31-39-47(4,41-34-42-48)40-32-25-19-23-30-38-46(50)52-44(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3;/h44,48H,5-43H2,1-4H3;1H/q+1;/p-1/t47-;/m0./s1.

What are the key properties of (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide?

(S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide has a molecular weight of 866.15 g/mol, XLogP of 10.21, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide is sourced from PubChem (CID 146448032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).