trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium

C26H16F40NOS+ — CID 122396196

About trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium

trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium (PubChem CID 122396196) has the molecular formula C26H16F40NOS+ and a molecular weight of 1150.41 g/mol. Its IUPAC name is trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium.

Molecular Properties

• Compound Name: trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium
• PubChem CID: 122396196
• Molecular Formula: C26H16F40NOS+
• Molecular Weight: 1150.41 g/mol
• Exact Mass: 1150.03
• IUPAC Name: trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium
• SMILES: C[N+](C)(C)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S
• InChI: InChI=1S/C26H15F40NOS/c1-67(2,3)5-6(68)4-7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)19(51,52)20(53,54)21(55,56)22(57,58)23(59,60)24(61,62)25(63,64)26(65,66)69/h6,68H,4-5H2,1-3H3/p+1
• InChIKey: SCTAUXUWMRPDDM-UHFFFAOYSA-O
• XLogP: 13.04
• TPSA: 20.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.41
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium?

The IUPAC name of trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium (CID 122396196) is trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium.

What is the SMILES notation for trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium?

The canonical SMILES for trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium is C[N+](C)(C)CC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S.

What is the InChIKey of trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium?

The InChIKey is SCTAUXUWMRPDDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H15F40NOS/c1-67(2,3)5-6(68)4-7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)19(51,52)20(53,54)21(55,56)22(57,58)23(59,60)24(61,62)25(63,64)26(65,66)69/h6,68H,4-5H2,1-3H3/p+1.

What are the key properties of trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium?

trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium has a molecular weight of 1150.41 g/mol, XLogP of 13.04, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23-tetracontafluoro-2-hydroxy-23-sulfanyltricosyl)azanium is sourced from PubChem (CID 122396196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).