8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide

C39H77N5O6Si — CID 22964426

About 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide

8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide (PubChem CID 22964426) has the molecular formula C39H77N5O6Si and a molecular weight of 740.16 g/mol. Its IUPAC name is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide.

Molecular Properties

• Compound Name: 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide
• PubChem CID: 22964426
• Molecular Formula: C39H77N5O6Si
• Molecular Weight: 740.16 g/mol
• Exact Mass: 739.56
• IUPAC Name: 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide
• SMILES: CCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCN(CCNC)C(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1
• InChI: InChI=1S/C39H77N5O6Si/c1-7-11-12-16-20-35-31-36(33-37(32-35)34(5)45)21-17-14-13-15-18-22-38(46)43(26-23-40)28-29-44(27-25-41-6)39(47)42-24-19-30-51(48-8-2,49-9-3)50-10-4/h31,35,37,41H,7-30,32-33,40H2,1-6H3,(H,42,47)
• InChIKey: XDTLKPLVNAFTDF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 135.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.16
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
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': '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-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide?

The IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide (CID 22964426) is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide.

What is the SMILES notation for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide?

The canonical SMILES for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide is CCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCN(CCNC)C(=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-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide?

The InChIKey is XDTLKPLVNAFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N5O6Si/c1-7-11-12-16-20-35-31-36(33-37(32-35)34(5)45)21-17-14-13-15-18-22-38(46)43(26-23-40)28-29-44(27-25-41-6)39(47)42-24-19-30-51(48-8-2,49-9-3)50-10-4/h31,35,37,41H,7-30,32-33,40H2,1-6H3,(H,42,47).

What are the key properties of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide?

8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide has a molecular weight of 740.16 g/mol, XLogP of 6.69, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide is sourced from PubChem (CID 22964426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).