8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide

C37H72N4O6Si — CID 22964428

About 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide

8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide (PubChem CID 22964428) has the molecular formula C37H72N4O6Si and a molecular weight of 697.09 g/mol. Its IUPAC name is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide.

Molecular Properties

• Compound Name: 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide
• PubChem CID: 22964428
• Molecular Formula: C37H72N4O6Si
• Molecular Weight: 697.09 g/mol
• Exact Mass: 696.52
• IUPAC Name: 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide
• SMILES: CCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1
• InChI: InChI=1S/C37H72N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4/h29,33,35H,6-28,30-31,38H2,1-5H3,(H2,39,40,44)
• InChIKey: GBCUKBSACXVPRD-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 132.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.09
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide?

The IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide (CID 22964428) is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide.

What is the SMILES notation for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide?

The canonical SMILES for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide is CCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1.

What is the InChIKey of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide?

The InChIKey is GBCUKBSACXVPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4/h29,33,35H,6-28,30-31,38H2,1-5H3,(H2,39,40,44).

What are the key properties of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide?

8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide has a molecular weight of 697.09 g/mol, XLogP of 7.14, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide is sourced from PubChem (CID 22964428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).