N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide

C34H40N4OS — CID 11753218

About N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide

N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide (PubChem CID 11753218) has the molecular formula C34H40N4OS and a molecular weight of 552.79 g/mol. Its IUPAC name is N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide
• PubChem CID: 11753218
• Molecular Formula: C34H40N4OS
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide
• SMILES: CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
• InChI: InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36)
• InChIKey: TWECJTVNEQDUIG-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide?

The IUPAC name of N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide (CID 11753218) is N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide.

What is the SMILES notation for N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide?

The canonical SMILES for N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide is CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2.

What is the InChIKey of N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide?

The InChIKey is TWECJTVNEQDUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36).

What are the key properties of N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide?

N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide has a molecular weight of 552.79 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]acetamide is sourced from PubChem (CID 11753218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).