benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium

C32H43F13NO3S+ — CID 100959945

About benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium

benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium (PubChem CID 100959945) has the molecular formula C32H43F13NO3S+ and a molecular weight of 768.74 g/mol. Its IUPAC name is benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium.

Molecular Properties

• Compound Name: benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium
• PubChem CID: 100959945
• Molecular Formula: C32H43F13NO3S+
• Molecular Weight: 768.74 g/mol
• Exact Mass: 768.28
• IUPAC Name: benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium
• SMILES: CCCCCCCCCCCC[N+](CCC(=O)O)(CC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C32H42F13NO3S/c1-2-3-4-5-6-7-8-9-10-14-19-46(20-17-25(47)48,22-24-15-12-11-13-16-24)23-26(49)50-21-18-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45/h11-13,15-16H,2-10,14,17-23H2,1H3/p+1
• InChIKey: WZUZGJIEUVWWOS-UHFFFAOYSA-O
• XLogP: 10.79
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.74
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium?

The IUPAC name of benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium (CID 100959945) is benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium.

What is the SMILES notation for benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium?

The canonical SMILES for benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium is CCCCCCCCCCCC[N+](CCC(=O)O)(CC(=O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc1ccccc1.

What is the InChIKey of benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium?

The InChIKey is WZUZGJIEUVWWOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H42F13NO3S/c1-2-3-4-5-6-7-8-9-10-14-19-46(20-17-25(47)48,22-24-15-12-11-13-16-24)23-26(49)50-21-18-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45/h11-13,15-16H,2-10,14,17-23H2,1H3/p+1.

What are the key properties of benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium?

benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium has a molecular weight of 768.74 g/mol, XLogP of 10.79, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-(2-carboxyethyl)-dodecyl-[2-oxo-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]azanium is sourced from PubChem (CID 100959945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).