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

C35H42N4OS — CID 11489952

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

N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide (PubChem CID 11489952) has the molecular formula C35H42N4OS and a molecular weight of 566.82 g/mol. Its IUPAC name is N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide
• PubChem CID: 11489952
• Molecular Formula: C35H42N4OS
• Molecular Weight: 566.82 g/mol
• Exact Mass: 566.31
• IUPAC Name: N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide
• SMILES: CC(=O)N(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
• InChI: InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)
• InChIKey: WMLGPNPGGGQPET-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.82
LogP ≤ 5	7.76
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-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide?

The IUPAC name of N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide (CID 11489952) is N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide.

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

The canonical SMILES for N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide is CC(=O)N(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2.

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

The InChIKey is WMLGPNPGGGQPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37).

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

N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]-N-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide has a molecular weight of 566.82 g/mol, XLogP of 7.76, 11 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-[4-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)butyl]acetamide is sourced from PubChem (CID 11489952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).