5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione

C39H50N2O6 — CID 58732055

About 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione

5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione (PubChem CID 58732055) has the molecular formula C39H50N2O6 and a molecular weight of 642.84 g/mol. Its IUPAC name is 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

• Compound Name: 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione
• PubChem CID: 58732055
• Molecular Formula: C39H50N2O6
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.37
• IUPAC Name: 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione
• SMILES: COCCCOCCCCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3CCCCCCOCCCO
• InChI: InChI=1S/C39H50N2O6/c1-45-23-15-27-47-25-13-5-3-11-21-41-35-19-9-7-17-31(35)39(44)33-28-36-32(29-37(33)41)38(43)30-16-6-8-18-34(30)40(36)20-10-2-4-12-24-46-26-14-22-42/h6-9,16-19,28-29,42H,2-5,10-15,20-27H2,1H3
• InChIKey: WVKMVKGTHCTSPD-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 91.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione?

The IUPAC name of 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione (CID 58732055) is 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione.

What is the SMILES notation for 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione?

The canonical SMILES for 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione is COCCCOCCCCCCn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3CCCCCCOCCCO.

What is the InChIKey of 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione?

The InChIKey is WVKMVKGTHCTSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O6/c1-45-23-15-27-47-25-13-5-3-11-21-41-35-19-9-7-17-31(35)39(44)33-28-36-32(29-37(33)41)38(43)30-16-6-8-18-34(30)40(36)20-10-2-4-12-24-46-26-14-22-42/h6-9,16-19,28-29,42H,2-5,10-15,20-27H2,1H3.

What are the key properties of 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione?

5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 642.84 g/mol, XLogP of 7.20, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-hydroxypropoxy)hexyl]-12-[6-(3-methoxypropoxy)hexyl]quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 58732055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).