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

C30H59N5O4Si — CID 123321393

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

8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide (PubChem CID 123321393) has the molecular formula C30H59N5O4Si and a molecular weight of 581.92 g/mol. Its IUPAC name is 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide.

Molecular Properties

• Compound Name: 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide
• PubChem CID: 123321393
• Molecular Formula: C30H59N5O4Si
• Molecular Weight: 581.92 g/mol
• Exact Mass: 581.43
• IUPAC Name: 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide
• SMILES: CCO[SiH2]CCCNC(=O)N(CCN(CCNC)C(=O)CCCCCCCC1=CC(C)CC(C(C)=O)C1)C(C)N
• InChI: InChI=1S/C30H59N5O4Si/c1-6-39-40-20-12-15-33-30(38)35(26(4)31)19-18-34(17-16-32-5)29(37)14-11-9-7-8-10-13-27-21-24(2)22-28(23-27)25(3)36/h21,24,26,28,32H,6-20,22-23,31,40H2,1-5H3,(H,33,38)
• InChIKey: YIYUVZOOQDCFJU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.92
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide?

The IUPAC name of 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide (CID 123321393) is 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide.

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

The canonical SMILES for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide is CCO[SiH2]CCCNC(=O)N(CCN(CCNC)C(=O)CCCCCCCC1=CC(C)CC(C(C)=O)C1)C(C)N.

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

The InChIKey is YIYUVZOOQDCFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N5O4Si/c1-6-39-40-20-12-15-33-30(38)35(26(4)31)19-18-34(17-16-32-5)29(37)14-11-9-7-8-10-13-27-21-24(2)22-28(23-27)25(3)36/h21,24,26,28,32H,6-20,22-23,31,40H2,1-5H3,(H,33,38).

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

8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide has a molecular weight of 581.92 g/mol, XLogP of 3.57, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide is sourced from PubChem (CID 123321393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).