[(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H26I6NO12P — CID 58612864

About [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 58612864) has the molecular formula C26H26I6NO12P and a molecular weight of 1336.89 g/mol. Its IUPAC name is [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 58612864
• Molecular Formula: C26H26I6NO12P
• Molecular Weight: 1336.89 g/mol
• Exact Mass: 1336.55
• IUPAC Name: [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)COC(=O)c1cc(I)c(I)c(I)c1)OC(=O)COC(=O)c1cc(I)c(I)c(I)c1
• InChI: InChI=1S/C26H26I6NO12P/c1-33(2,3)4-5-43-46(38,39)44-11-16(45-22(35)13-42-26(37)15-8-19(29)24(32)20(30)9-15)10-40-21(34)12-41-25(36)14-6-17(27)23(31)18(28)7-14/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m1/s1
• InChIKey: ZFYJFQKTTPUCSH-MRXNPFEDSA-N
• XLogP: 4.99
• TPSA: 163.79 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.89
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 58612864) is [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)COC(=O)c1cc(I)c(I)c(I)c1)OC(=O)COC(=O)c1cc(I)c(I)c(I)c1.

What is the InChIKey of [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZFYJFQKTTPUCSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26I6NO12P/c1-33(2,3)4-5-43-46(38,39)44-11-16(45-22(35)13-42-26(37)15-8-19(29)24(32)20(30)9-15)10-40-21(34)12-41-25(36)14-6-17(27)23(31)18(28)7-14/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m1/s1.

What are the key properties of [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1336.89 g/mol, XLogP of 4.99, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis[[2-(3,4,5-triiodobenzoyl)oxyacetyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 58612864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).