6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium

C31H44NO2+ — CID 142705082

About 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium

6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 142705082) has the molecular formula C31H44NO2+ and a molecular weight of 462.70 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium
• PubChem CID: 142705082
• Molecular Formula: C31H44NO2+
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.34
• IUPAC Name: 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium
• SMILES: CCCCCCCCCCCC1=[N+](CC=Cc2ccccc2)CCc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C31H44NO2/c1-4-5-6-7-8-9-10-11-15-20-29-28-25-31(34-3)30(33-2)24-27(28)21-23-32(29)22-16-19-26-17-13-12-14-18-26/h12-14,16-19,24-25H,4-11,15,20-23H2,1-3H3/q+1
• InChIKey: DTEFQVDMQGMVAK-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 21.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.70
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium?

The IUPAC name of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium (CID 142705082) is 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium.

What is the SMILES notation for 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium?

The canonical SMILES for 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCCCCCC1=[N+](CC=Cc2ccccc2)CCc2cc(OC)c(OC)cc21.

What is the InChIKey of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium?

The InChIKey is DTEFQVDMQGMVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44NO2/c1-4-5-6-7-8-9-10-11-15-20-29-28-25-31(34-3)30(33-2)24-27(28)21-23-32(29)22-16-19-26-17-13-12-14-18-26/h12-14,16-19,24-25H,4-11,15,20-23H2,1-3H3/q+1.

What are the key properties of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium?

6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 462.70 g/mol, XLogP of 7.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 142705082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).