tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite

C124H136F13N5O13S3 — CID 161242684

About tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite

tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite (PubChem CID 161242684) has the molecular formula C124H136F13N5O13S3 and a molecular weight of 2247.65 g/mol. Its IUPAC name is tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite.

Molecular Properties

• Compound Name: tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite
• PubChem CID: 161242684
• Molecular Formula: C124H136F13N5O13S3
• Molecular Weight: 2247.65 g/mol
• Exact Mass: 2245.91
• IUPAC Name: tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite
• SMILES: CF.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.FC(F)C1CC2c3ccccc3C1c1ccccc12.FCCC12c3ccccc3C(c3ccccc31)c1ccccc12.FCF.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCC(F)F.O=S(=O)([O-])C(F)F.O=S([O-])[O-]
• InChI: InChI=1S/C22H17F.C21H19F3O5S.C21H17F2NO2.C17H14F2.4C10H16N.CH2F2O3S.CH2F2.CH3F.H2O3S/c23-14-13-22-18-10-4-1-7-15(18)21(16-8-2-5-11-19(16)22)17-9-3-6-12-20(17)22;22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;22-15(23)9-10-24-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(24)26)14-8-4-3-7-13(14)16;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;4*1-11(2,3)9-10-7-5-4-6-8-10;2-1(3)7(4,5)6;2-1-3;1-2;1-4(2)3/h1-12,21H,13-14H2;1-8,16-19H,9-11H2,(H,26,27,28);1-8,15-19H,9-10H2;1-8,14-17H,9H2;4*4-8H,9H2,1-3H3;1H,(H,4,5,6);1H2;1H3;(H2,1,2,3)/q;;;;4*+1;;;;/p-4
• InChIKey: DWESMDMUQLMTJL-UHFFFAOYSA-J
• XLogP: 24.75
• TPSA: 241.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2247.65
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite?

The IUPAC name of tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite (CID 161242684) is tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite.

What is the SMILES notation for tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite?

The canonical SMILES for tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite is CF.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.FC(F)C1CC2c3ccccc3C1c1ccccc12.FCCC12c3ccccc3C(c3ccccc31)c1ccccc12.FCF.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCC(F)F.O=S(=O)([O-])C(F)F.O=S([O-])[O-].

What is the InChIKey of tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite?

The InChIKey is DWESMDMUQLMTJL-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H17F.C21H19F3O5S.C21H17F2NO2.C17H14F2.4C10H16N.CH2F2O3S.CH2F2.CH3F.H2O3S/c23-14-13-22-18-10-4-1-7-15(18)21(16-8-2-5-11-19(16)22)17-9-3-6-12-20(17)22;22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;22-15(23)9-10-24-20(25)18-16-11-5-1-2-6-12(11)17(19(18)21(24)26)14-8-4-3-7-13(14)16;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;4*1-11(2,3)9-10-7-5-4-6-8-10;2-1(3)7(4,5)6;2-1-3;1-2;1-4(2)3/h1-12,21H,13-14H2;1-8,16-19H,9-11H2,(H,26,27,28);1-8,15-19H,9-10H2;1-8,14-17H,9H2;4*4-8H,9H2,1-3H3;1H,(H,4,5,6);1H2;1H3;(H2,1,2,3)/q;;;;4*+1;;;;/p-4.

What are the key properties of tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite?

tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite has a molecular weight of 2247.65 g/mol, XLogP of 24.75, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(benzyl(trimethyl)azanium);difluoromethane;difluoromethanesulfonate;15-(difluoromethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;17-(3,3-difluoropropyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2-fluoroethyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;fluoromethane;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;sulfite is sourced from PubChem (CID 161242684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).