3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride

C31H42ClNO4 — CID 71529230

About 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride

3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride (PubChem CID 71529230) has the molecular formula C31H42ClNO4 and a molecular weight of 528.13 g/mol. Its IUPAC name is 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride.

Molecular Properties

• Compound Name: 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride
• PubChem CID: 71529230
• Molecular Formula: C31H42ClNO4
• Molecular Weight: 528.13 g/mol
• Exact Mass: 527.28
• IUPAC Name: 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride
• SMILES: CCCCCCCCCc1c2[n+](cc3c(OCC)c(OC)ccc13)CCc1cc(OCC)c(O)cc1-2.[Cl-]
• InChI: InChI=1S/C31H41NO4.ClH/c1-5-8-9-10-11-12-13-14-24-23-15-16-28(34-4)31(36-7-3)26(23)21-32-18-17-22-19-29(35-6-2)27(33)20-25(22)30(24)32;/h15-16,19-21H,5-14,17-18H2,1-4H3;1H
• InChIKey: PCCIKNJETXWENC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.13
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride?

The IUPAC name of 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride (CID 71529230) is 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride.

What is the SMILES notation for 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride?

The canonical SMILES for 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride is CCCCCCCCCc1c2[n+](cc3c(OCC)c(OC)ccc13)CCc1cc(OCC)c(O)cc1-2.[Cl-].

What is the InChIKey of 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride?

The InChIKey is PCCIKNJETXWENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4.ClH/c1-5-8-9-10-11-12-13-14-24-23-15-16-28(34-4)31(36-7-3)26(23)21-32-18-17-22-19-29(35-6-2)27(33)20-25(22)30(24)32;/h15-16,19-21H,5-14,17-18H2,1-4H3;1H.

What are the key properties of 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride?

3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride has a molecular weight of 528.13 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-diethoxy-10-methoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol chloride is sourced from PubChem (CID 71529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).