8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide

C34H67N5O6Si — CID 22964432

About 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide

8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide (PubChem CID 22964432) has the molecular formula C34H67N5O6Si and a molecular weight of 670.03 g/mol. Its IUPAC name is 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide.

Molecular Properties

• Compound Name: 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide
• PubChem CID: 22964432
• Molecular Formula: C34H67N5O6Si
• Molecular Weight: 670.03 g/mol
• Exact Mass: 669.49
• IUPAC Name: 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide
• SMILES: CCO[Si](CCCNC(=O)NC(C)NCCN(CCNC)C(=O)CCCCCCCC1=CC(C)CC(C(C)=O)C1)(OCC)OCC
• InChI: InChI=1S/C34H67N5O6Si/c1-8-43-46(44-9-2,45-10-3)24-16-19-37-34(42)38-30(6)36-21-23-39(22-20-35-7)33(41)18-15-13-11-12-14-17-31-25-28(4)26-32(27-31)29(5)40/h25,28,30,32,35-36H,8-24,26-27H2,1-7H3,(H2,37,38,42)
• InChIKey: XWYHXAONPAGYIU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 130.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.03
LogP ≤ 5	5.00
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 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide?

The IUPAC name of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide (CID 22964432) is 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide.

What is the SMILES notation for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide?

The canonical SMILES for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide is CCO[Si](CCCNC(=O)NC(C)NCCN(CCNC)C(=O)CCCCCCCC1=CC(C)CC(C(C)=O)C1)(OCC)OCC.

What is the InChIKey of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide?

The InChIKey is XWYHXAONPAGYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N5O6Si/c1-8-43-46(44-9-2,45-10-3)24-16-19-37-34(42)38-30(6)36-21-23-39(22-20-35-7)33(41)18-15-13-11-12-14-17-31-25-28(4)26-32(27-31)29(5)40/h25,28,30,32,35-36H,8-24,26-27H2,1-7H3,(H2,37,38,42).

What are the key properties of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide?

8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide has a molecular weight of 670.03 g/mol, XLogP of 5.00, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide is sourced from PubChem (CID 22964432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).