trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide

C33H36INO4 — CID 10282878

About trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide

trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide (PubChem CID 10282878) has the molecular formula C33H36INO4 and a molecular weight of 637.56 g/mol. Its IUPAC name is trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide.

Molecular Properties

• Compound Name: trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide
• PubChem CID: 10282878
• Molecular Formula: C33H36INO4
• Molecular Weight: 637.56 g/mol
• Exact Mass: 637.17
• IUPAC Name: trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide
• SMILES: C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCC#CCC#CCOc1ccc(OCc2ccccc2)cc1.[I-]
• InChI: InChI=1S/C33H36NO4.HI/c1-34(2,3)32(26-28-16-10-8-11-17-28)33(35)37-25-15-7-5-4-6-14-24-36-30-20-22-31(23-21-30)38-27-29-18-12-9-13-19-29;/h8-13,16-23,32H,4,15,24-27H2,1-3H3;1H/q+1;/p-1
• InChIKey: LNTIKNDPNPGSQZ-UHFFFAOYSA-M
• XLogP: 2.30
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide?

The IUPAC name of trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide (CID 10282878) is trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide.

What is the SMILES notation for trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide?

The canonical SMILES for trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide is C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCC#CCC#CCOc1ccc(OCc2ccccc2)cc1.[I-].

What is the InChIKey of trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide?

The InChIKey is LNTIKNDPNPGSQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H36NO4.HI/c1-34(2,3)32(26-28-16-10-8-11-17-28)33(35)37-25-15-7-5-4-6-14-24-36-30-20-22-31(23-21-30)38-27-29-18-12-9-13-19-29;/h8-13,16-23,32H,4,15,24-27H2,1-3H3;1H/q+1;/p-1.

What are the key properties of trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide?

trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide has a molecular weight of 637.56 g/mol, XLogP of 2.30, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide is sourced from PubChem (CID 10282878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).