[2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium

C25H33ClN3O9+3 — CID 140606061

About [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium

[2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium (PubChem CID 140606061) has the molecular formula C25H33ClN3O9+3 and a molecular weight of 555.00 g/mol. Its IUPAC name is [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium
• PubChem CID: 140606061
• Molecular Formula: C25H33ClN3O9+3
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.19
• IUPAC Name: [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium
• SMILES: [NH3+]CC(=O)OCC(COc1ccc(C(=O)c2ccc(OCC(CCl)OC(=O)C[NH3+])cc2)cc1)OC(=O)C[NH3+]
• InChI: InChI=1S/C25H30ClN3O9/c26-9-20(37-23(31)11-28)13-34-18-5-1-16(2-6-18)25(33)17-3-7-19(8-4-17)35-14-21(38-24(32)12-29)15-36-22(30)10-27/h1-8,20-21H,9-15,27-29H2/p+3
• InChIKey: HZNHFLPDPPOXIC-UHFFFAOYSA-Q
• XLogP: -1.99
• TPSA: 197.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium?

The IUPAC name of [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium (CID 140606061) is [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium.

What is the SMILES notation for [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium?

The canonical SMILES for [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium is [NH3+]CC(=O)OCC(COc1ccc(C(=O)c2ccc(OCC(CCl)OC(=O)C[NH3+])cc2)cc1)OC(=O)C[NH3+].

What is the InChIKey of [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium?

The InChIKey is HZNHFLPDPPOXIC-UHFFFAOYSA-Q. The full InChI is InChI=1S/C25H30ClN3O9/c26-9-20(37-23(31)11-28)13-34-18-5-1-16(2-6-18)25(33)17-3-7-19(8-4-17)35-14-21(38-24(32)12-29)15-36-22(30)10-27/h1-8,20-21H,9-15,27-29H2/p+3.

What are the key properties of [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium?

[2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium has a molecular weight of 555.00 g/mol, XLogP of -1.99, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium is sourced from PubChem (CID 140606061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).