1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol

C30H38NO3+ — CID 122502583

About 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol

1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol (PubChem CID 122502583) has the molecular formula C30H38NO3+ and a molecular weight of 460.64 g/mol. Its IUPAC name is 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol.

Molecular Properties

• Compound Name: 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
• PubChem CID: 122502583
• Molecular Formula: C30H38NO3+
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.28
• IUPAC Name: 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
• SMILES: CC1=CC=CC1C(O)(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1
• InChI: InChI=1S/C30H38NO3/c1-24-10-8-15-28(24)30(32,26-11-4-2-5-12-26)23-34-29-22-31(19-16-25(29)17-20-31)18-9-21-33-27-13-6-3-7-14-27/h2-8,10-15,25,28-29,32H,9,16-23H2,1H3/q+1
• InChIKey: HLCXPJLGSIOCDP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

The IUPAC name of 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol (CID 122502583) is 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol.

What is the SMILES notation for 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

The canonical SMILES for 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol is CC1=CC=CC1C(O)(COC1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1.

What is the InChIKey of 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

The InChIKey is HLCXPJLGSIOCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38NO3/c1-24-10-8-15-28(24)30(32,26-11-4-2-5-12-26)23-34-29-22-31(19-16-25(29)17-20-31)18-9-21-33-27-13-6-3-7-14-27/h2-8,10-15,25,28-29,32H,9,16-23H2,1H3/q+1.

What are the key properties of 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol has a molecular weight of 460.64 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol is sourced from PubChem (CID 122502583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).