benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)

C93H87F10I6NO23S5 — CID 161042812

About benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)

benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate) (PubChem CID 161042812) has the molecular formula C93H87F10I6NO23S5 and a molecular weight of 2698.44 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate).

Molecular Properties

• Compound Name: benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)
• PubChem CID: 161042812
• Molecular Formula: C93H87F10I6NO23S5
• Molecular Weight: 2698.44 g/mol
• Exact Mass: 2696.84
• IUPAC Name: benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)
• SMILES: C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)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-]
• InChI: InChI=1S/2C24H23O3S.2C14H10F5I3O7S.C10H16N.C7H8O3S/c2*1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;2*15-13(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;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*3-16H,1,17-18H2,2H3;2*4-5,12H,1-3H2,(H,25,26,27);4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q2*+1;;;+1;/p-3
• InChIKey: AZELCXMBWRFTPP-UHFFFAOYSA-K
• XLogP: 21.45
• TPSA: 347.86 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.44
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)?

The IUPAC name of benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate) (CID 161042812) is benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate).

What is the SMILES notation for benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)?

The canonical SMILES for benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate) is C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)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-].

What is the InChIKey of benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)?

The InChIKey is AZELCXMBWRFTPP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C24H23O3S.2C14H10F5I3O7S.C10H16N.C7H8O3S/c2*1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;2*15-13(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;1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h2*3-16H,1,17-18H2,2H3;2*4-5,12H,1-3H2,(H,25,26,27);4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q2*+1;;;+1;/p-3.

What are the key properties of benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate)?

benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate) has a molecular weight of 2698.44 g/mol, XLogP of 21.45, 35 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl(trimethyl)azanium;4-methylbenzenesulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);bis(1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate) is sourced from PubChem (CID 161042812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).