5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid

C36H72N4O6Si — CID 22964421

About 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid

5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22964421) has the molecular formula C36H72N4O6Si and a molecular weight of 685.08 g/mol. Its IUPAC name is 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 22964421
• Molecular Formula: C36H72N4O6Si
• Molecular Weight: 685.08 g/mol
• Exact Mass: 684.52
• IUPAC Name: 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CCCCCCC1C=C(CCCCCCCC(=O)NCCN(CCNC)CNCCC[Si](OCC)(OCC)OCC)CC(C(=O)O)C1
• InChI: InChI=1S/C36H72N4O6Si/c1-6-10-11-15-19-32-28-33(30-34(29-32)36(42)43)20-16-13-12-14-17-21-35(41)39-24-26-40(25-23-37-5)31-38-22-18-27-47(44-7-2,45-8-3)46-9-4/h28,32,34,37-38H,6-27,29-31H2,1-5H3,(H,39,41)(H,42,43)
• InChIKey: GMOGWFKPYPBKHJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 121.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.08
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (CID 22964421) is 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is CCCCCCC1C=C(CCCCCCCC(=O)NCCN(CCNC)CNCCC[Si](OCC)(OCC)OCC)CC(C(=O)O)C1.

What is the InChIKey of 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is GMOGWFKPYPBKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N4O6Si/c1-6-10-11-15-19-32-28-33(30-34(29-32)36(42)43)20-16-13-12-14-17-21-35(41)39-24-26-40(25-23-37-5)31-38-22-18-27-47(44-7-2,45-8-3)46-9-4/h28,32,34,37-38H,6-27,29-31H2,1-5H3,(H,39,41)(H,42,43).

What are the key properties of 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?

5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 685.08 g/mol, XLogP of 6.35, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22964421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).