N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C35H37N3O3S — CID 59215581

About N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 59215581) has the molecular formula C35H37N3O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 59215581
• Molecular Formula: C35H37N3O3S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.26
• IUPAC Name: N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC(SCCCNC(=O)CCCCCN1C(=O)C=CC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C35H37N3O3S/c1-26(42-24-12-22-36-32(39)19-6-3-11-23-37-33(40)20-21-34(37)41)35-28-15-7-9-17-30(28)38(25-27-13-4-2-5-14-27)31-18-10-8-16-29(31)35/h2,4-5,7-10,13-18,20-21H,3,6,11-12,19,22-25H2,1H3,(H,36,39)
• InChIKey: OLAVVJNKYYSMJN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 59215581) is N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(SCCCNC(=O)CCCCCN1C(=O)C=CC1=O)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21.

What is the InChIKey of N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is OLAVVJNKYYSMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3S/c1-26(42-24-12-22-36-32(39)19-6-3-11-23-37-33(40)20-21-34(37)41)35-28-15-7-9-17-30(28)38(25-27-13-4-2-5-14-27)31-18-10-8-16-29(31)35/h2,4-5,7-10,13-18,20-21H,3,6,11-12,19,22-25H2,1H3,(H,36,39).

What are the key properties of N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 579.77 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(10-benzylacridin-9-ylidene)ethylsulfanyl]propyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 59215581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).