2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide

C23H28INO5 — CID 10324543

About 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide

2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide (PubChem CID 10324543) has the molecular formula C23H28INO5 and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide.

Molecular Properties

• Compound Name: 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide
• PubChem CID: 10324543
• Molecular Formula: C23H28INO5
• Molecular Weight: 525.38 g/mol
• Exact Mass: 525.10
• IUPAC Name: 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide
• SMILES: C[N+]1(CCO)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.[I-]
• InChI: InChI=1S/C23H28NO5.HI/c1-24(12-13-25)18-14-26-22(16-8-4-2-5-9-16)28-20(18)21-19(24)15-27-23(29-21)17-10-6-3-7-11-17;/h2-11,18-23,25H,12-15H2,1H3;1H/q+1;/p-1/t18-,19-,20+,21+,22?,23?,24?;/m0./s1
• InChIKey: XIHRLMMGRQVFTL-SONVADGDSA-M
• XLogP: -0.59
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide?

The IUPAC name of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide (CID 10324543) is 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide.

What is the SMILES notation for 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide?

The canonical SMILES for 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide is C[N+]1(CCO)[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.[I-].

What is the InChIKey of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide?

The InChIKey is XIHRLMMGRQVFTL-SONVADGDSA-M. The full InChI is InChI=1S/C23H28NO5.HI/c1-24(12-13-25)18-14-26-22(16-8-4-2-5-9-16)28-20(18)21-19(24)15-27-23(29-21)17-10-6-3-7-11-17;/h2-11,18-23,25H,12-15H2,1H3;1H/q+1;/p-1/t18-,19-,20+,21+,22?,23?,24?;/m0./s1.

What are the key properties of 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide?

2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide has a molecular weight of 525.38 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide is sourced from PubChem (CID 10324543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).