[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate

C33H51NO2S — CID 118668185

About [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate (PubChem CID 118668185) has the molecular formula C33H51NO2S and a molecular weight of 525.84 g/mol. Its IUPAC name is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate.

Molecular Properties

• Compound Name: [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
• PubChem CID: 118668185
• Molecular Formula: C33H51NO2S
• Molecular Weight: 525.84 g/mol
• Exact Mass: 525.36
• IUPAC Name: [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
• SMILES: CCCCCCCCC(C)CCCC(=O)Oc1cccc2c1CCC(N(CCC)CCc1cccs1)C2
• InChI: InChI=1S/C33H51NO2S/c1-4-6-7-8-9-10-14-27(3)15-11-19-33(35)36-32-18-12-16-28-26-29(20-21-31(28)32)34(23-5-2)24-22-30-17-13-25-37-30/h12-13,16-18,25,27,29H,4-11,14-15,19-24,26H2,1-3H3
• InChIKey: IPPGSDHOJFPZBT-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.84
LogP ≤ 5	9.02
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 [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate?

The IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate (CID 118668185) is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate.

What is the SMILES notation for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate?

The canonical SMILES for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate is CCCCCCCCC(C)CCCC(=O)Oc1cccc2c1CCC(N(CCC)CCc1cccs1)C2.

What is the InChIKey of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate?

The InChIKey is IPPGSDHOJFPZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO2S/c1-4-6-7-8-9-10-14-27(3)15-11-19-33(35)36-32-18-12-16-28-26-29(20-21-31(28)32)34(23-5-2)24-22-30-17-13-25-37-30/h12-13,16-18,25,27,29H,4-11,14-15,19-24,26H2,1-3H3.

What are the key properties of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate?

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate has a molecular weight of 525.84 g/mol, XLogP of 9.02, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate is sourced from PubChem (CID 118668185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).