bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid

C49H54ClF11I6N2O14S2 — CID 159355615

About bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid

bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid (PubChem CID 159355615) has the molecular formula C49H54ClF11I6N2O14S2 and a molecular weight of 1965.97 g/mol. Its IUPAC name is bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid.

Molecular Properties

• Compound Name: bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid
• PubChem CID: 159355615
• Molecular Formula: C49H54ClF11I6N2O14S2
• Molecular Weight: 1965.97 g/mol
• Exact Mass: 1964.69
• IUPAC Name: bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid
• SMILES: C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(CCCCl)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)c1cc(I)cc(I)c1I.[2H]CF
• InChI: InChI=1S/C14H10F5I3O7S.2C10H16N.C7H8ClF5O5S.C7H3I3O2.CH3F/c15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;2*1-11(2,3)9-10-7-5-4-6-8-10;8-3-1-2-4(14)18-5(6(9,10)11)7(12,13)19(15,16)17;8-3-1-4(7(11)12)6(10)5(9)2-3;1-2/h4-5,12H,1-3H2,(H,25,26,27);2*4-8H,9H2,1-3H3;5H,1-3H2,(H,15,16,17);1-2H,(H,11,12);1H3/q;2*+1;;;/p-2/i;;;;;1D
• InChIKey: LHWNVYHZFHDVGK-WTMQMJMGSA-L
• XLogP: 13.24
• TPSA: 230.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.97
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid?

The IUPAC name of bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid (CID 159355615) is bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid.

What is the SMILES notation for bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid?

The canonical SMILES for bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid is C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.O=C(CCCCl)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(O)c1cc(I)cc(I)c1I.[2H]CF.

What is the InChIKey of bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid?

The InChIKey is LHWNVYHZFHDVGK-WTMQMJMGSA-L. The full InChI is InChI=1S/C14H10F5I3O7S.2C10H16N.C7H8ClF5O5S.C7H3I3O2.CH3F/c15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;2*1-11(2,3)9-10-7-5-4-6-8-10;8-3-1-2-4(14)18-5(6(9,10)11)7(12,13)19(15,16)17;8-3-1-4(7(11)12)6(10)5(9)2-3;1-2/h4-5,12H,1-3H2,(H,25,26,27);2*4-8H,9H2,1-3H3;5H,1-3H2,(H,15,16,17);1-2H,(H,11,12);1H3/q;2*+1;;;/p-2/i;;;;;1D.

What are the key properties of bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid?

bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid has a molecular weight of 1965.97 g/mol, XLogP of 13.24, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid is sourced from PubChem (CID 159355615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).