(2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide

C41H64IN3O6 — CID 159241313

About (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide

(2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide (PubChem CID 159241313) has the molecular formula C41H64IN3O6 and a molecular weight of 821.88 g/mol. Its IUPAC name is (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide.

Molecular Properties

• Compound Name: (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide
• PubChem CID: 159241313
• Molecular Formula: C41H64IN3O6
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.38
• IUPAC Name: (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide
• SMILES: CC(=O)C(CC(C)C)C[N+](C)(C)C.COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2.COc1cc2c(cc1OC)CCN=C2.[I-]
• InChI: InChI=1S/C19H27NO3.C11H13NO2.C11H24NO.HI/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21;1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;1-9(2)7-11(10(3)13)8-12(4,5)6;/h8-9,12,14,16H,5-7,10-11H2,1-4H3;5-7H,3-4H2,1-2H3;9,11H,7-8H2,1-6H3;1H/q;;+1;/p-1
• InChIKey: LPKFBZYVCDKSKW-UHFFFAOYSA-M
• XLogP: 3.86
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide?

The IUPAC name of (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide (CID 159241313) is (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide.

What is the SMILES notation for (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide?

The canonical SMILES for (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide is CC(=O)C(CC(C)C)C[N+](C)(C)C.COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2.COc1cc2c(cc1OC)CCN=C2.[I-].

What is the InChIKey of (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide?

The InChIKey is LPKFBZYVCDKSKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27NO3.C11H13NO2.C11H24NO.HI/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21;1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;1-9(2)7-11(10(3)13)8-12(4,5)6;/h8-9,12,14,16H,5-7,10-11H2,1-4H3;5-7H,3-4H2,1-2H3;9,11H,7-8H2,1-6H3;1H/q;;+1;/p-1.

What are the key properties of (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide?

(2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide has a molecular weight of 821.88 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyl-4-methylpentyl)-trimethylazanium;6,7-dimethoxy-3,4-dihydroisoquinoline;9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;iodide is sourced from PubChem (CID 159241313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).