methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate

C27H36NO6+ — CID 25318291

About methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate

methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate (PubChem CID 25318291) has the molecular formula C27H36NO6+ and a molecular weight of 470.59 g/mol. Its IUPAC name is methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate
• PubChem CID: 25318291
• Molecular Formula: C27H36NO6+
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.25
• IUPAC Name: methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(C[N+]2(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CCCCCC2)cc1
• InChI: InChI=1S/C27H36NO6/c1-31-27(30)22-12-10-21(11-13-22)16-28(14-6-2-3-7-15-28)17-23(29)18-32-19-24-20-33-25-8-4-5-9-26(25)34-24/h4-5,8-13,23-24,29H,2-3,6-7,14-20H2,1H3/q+1/t23-,24-/m1/s1
• InChIKey: QLLPLCKTEKUGHB-DNQXCXABSA-N
• XLogP: 3.58
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate (CID 25318291) is methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[N+]2(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CCCCCC2)cc1.

What is the InChIKey of methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate?

The InChIKey is QLLPLCKTEKUGHB-DNQXCXABSA-N. The full InChI is InChI=1S/C27H36NO6/c1-31-27(30)22-12-10-21(11-13-22)16-28(14-6-2-3-7-15-28)17-23(29)18-32-19-24-20-33-25-8-4-5-9-26(25)34-24/h4-5,8-13,23-24,29H,2-3,6-7,14-20H2,1H3/q+1/t23-,24-/m1/s1.

What are the key properties of methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate?

methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate has a molecular weight of 470.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 25318291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).