2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid

C44H34F3N2O4S3+ — CID 58788187

IUPAC2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid
SMILESCN1c2cc3[o+]c4cc5c(cc4c(-c4ccc(C(F)(F)F)cc4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
InChIInChI=1S/C44H33F3N2O4S3/c1-42(2)38-23-11-7-9-13-34(23)54-40(38)26-18-28-32(20-30(26)48(42)5)53-33-21-31-27(41-39(43(3,4)49(31)6)24-12-8-10-14-35(24)55-41)19-29(33)37(28)25-16-15-22(44(45,46)47)17-36(25)56(50,51)52/h7-21H,1-6H3/p+1
InChIKeyJRPVQAFZEPDDOC-UHFFFAOYSA-O
MW807.96 g/mol
LogP12.93
Rot. Bonds2

About 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid

2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid (PubChem CID 58788187) has the molecular formula C44H34F3N2O4S3+ and a molecular weight of 807.96 g/mol. Its IUPAC name is 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid
PubChem CID58788187
Molecular FormulaC44H34F3N2O4S3+
Molecular Weight807.96 g/mol
Exact Mass807.16
IUPAC Name2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid
SMILESCN1c2cc3[o+]c4cc5c(cc4c(-c4ccc(C(F)(F)F)cc4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C
InChIInChI=1S/C44H33F3N2O4S3/c1-42(2)38-23-11-7-9-13-34(23)54-40(38)26-18-28-32(20-30(26)48(42)5)53-33-21-31-27(41-39(43(3,4)49(31)6)24-12-8-10-14-35(24)55-41)19-29(33)37(28)25-16-15-22(44(45,46)47)17-36(25)56(50,51)52/h7-21H,1-6H3/p+1
InChIKeyJRPVQAFZEPDDOC-UHFFFAOYSA-O
XLogP12.93
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid (CID 58788187) is 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid is CN1c2cc3[o+]c4cc5c(cc4c(-c4ccc(C(F)(F)F)cc4S(=O)(=O)O)c3cc2-c2sc3ccccc3c2C1(C)C)-c1sc2ccccc2c1C(C)(C)N5C.
What is the InChIKey of 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is JRPVQAFZEPDDOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H33F3N2O4S3/c1-42(2)38-23-11-7-9-13-34(23)54-40(38)26-18-28-32(20-30(26)48(42)5)53-33-21-31-27(41-39(43(3,4)49(31)6)24-12-8-10-14-35(24)55-41)19-29(33)37(28)25-16-15-22(44(45,46)47)17-36(25)56(50,51)52/h7-21H,1-6H3/p+1.
What are the key properties of 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid?
2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 807.96 g/mol, XLogP of 12.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15,15,16,24,25,25-hexamethyl-20-oxonia-7,33-dithia-16,24-diazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.026,34.027,32]hexatriaconta-1,3,5(17),6(14),8,10,12,18,20,22,26(34),27,29,31,35-pentadecaen-2-yl)-5-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 58788187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).