benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride

C84H76ClF4NO10S4 — CID 159021168

About benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride

benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride (PubChem CID 159021168) has the molecular formula C84H76ClF4NO10S4 and a molecular weight of 1499.24 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride.

Molecular Properties

• Compound Name: benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride
• PubChem CID: 159021168
• Molecular Formula: C84H76ClF4NO10S4
• Molecular Weight: 1499.24 g/mol
• Exact Mass: 1497.40
• IUPAC Name: benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride
• SMILES: C[N+](C)(C)Cc1ccccc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.[Cl-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C19H16F2O5S.2C18H15S.C10H16N.ClH/c2*20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-10-7-5-4-6-8-10;/h2*1-8,15-17H,9-10H2,(H,23,24,25);2*1-15H;4-8H,9H2,1-3H3;1H/q;;3*+1;/p-3
• InChIKey: MHZUQMNEWSASBS-UHFFFAOYSA-K
• XLogP: 14.39
• TPSA: 167.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.24
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride?

The IUPAC name of benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride (CID 159021168) is benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride.

What is the SMILES notation for benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride?

The canonical SMILES for benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride is C[N+](C)(C)Cc1ccccc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.[Cl-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride?

The InChIKey is MHZUQMNEWSASBS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C19H16F2O5S.2C18H15S.C10H16N.ClH/c2*20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)9-10-7-5-4-6-8-10;/h2*1-8,15-17H,9-10H2,(H,23,24,25);2*1-15H;4-8H,9H2,1-3H3;1H/q;;3*+1;/p-3.

What are the key properties of benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride?

benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride has a molecular weight of 1499.24 g/mol, XLogP of 14.39, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl(trimethyl)azanium;bis(1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate);bis(triphenylsulfanium);chloride is sourced from PubChem (CID 159021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).