[7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate

C32H47NO2S — CID 118670846

About [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate

[7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate (PubChem CID 118670846) has the molecular formula C32H47NO2S and a molecular weight of 509.80 g/mol. Its IUPAC name is [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate.

Molecular Properties

• Compound Name: [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate
• PubChem CID: 118670846
• Molecular Formula: C32H47NO2S
• Molecular Weight: 509.80 g/mol
• Exact Mass: 509.33
• IUPAC Name: [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate
• SMILES: CCCN(CCc1cccs1)C1CCc2ccc(OC(=O)CCCCCCC3CCCCC3)cc2C1
• InChI: InChI=1S/C32H47NO2S/c1-2-21-33(22-20-31-14-10-23-36-31)29-18-16-27-17-19-30(25-28(27)24-29)35-32(34)15-9-4-3-6-11-26-12-7-5-8-13-26/h10,14,17,19,23,25-26,29H,2-9,11-13,15-16,18,20-22,24H2,1H3
• InChIKey: IJSSEOWHJBPRME-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.80
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate?

The IUPAC name of [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate (CID 118670846) is [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate.

What is the SMILES notation for [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate?

The canonical SMILES for [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate is CCCN(CCc1cccs1)C1CCc2ccc(OC(=O)CCCCCCC3CCCCC3)cc2C1.

What is the InChIKey of [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate?

The InChIKey is IJSSEOWHJBPRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO2S/c1-2-21-33(22-20-31-14-10-23-36-31)29-18-16-27-17-19-30(25-28(27)24-29)35-32(34)15-9-4-3-6-11-26-12-7-5-8-13-26/h10,14,17,19,23,25-26,29H,2-9,11-13,15-16,18,20-22,24H2,1H3.

What are the key properties of [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate?

[7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate has a molecular weight of 509.80 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] 7-cyclohexylheptanoate is sourced from PubChem (CID 118670846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).