carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium

C16H18F17N2O4S+ — CID 58963623

About carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium

carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium (PubChem CID 58963623) has the molecular formula C16H18F17N2O4S+ and a molecular weight of 657.36 g/mol. Its IUPAC name is carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium.

Molecular Properties

• Compound Name: carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium
• PubChem CID: 58963623
• Molecular Formula: C16H18F17N2O4S+
• Molecular Weight: 657.36 g/mol
• Exact Mass: 657.07
• IUPAC Name: carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium
• SMILES: CC[N+](CC)(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C16H17F17N2O4S/c1-3-35(4-2,7-8(36)37)6-5-34-40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,3-7H2,1-2H3/p+1
• InChIKey: KNTZDGQNQQAFHM-UHFFFAOYSA-O
• XLogP: 4.81
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.36
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium?

The IUPAC name of carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium (CID 58963623) is carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium.

What is the SMILES notation for carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium?

The canonical SMILES for carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium is CC[N+](CC)(CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.

What is the InChIKey of carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium?

The InChIKey is KNTZDGQNQQAFHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17F17N2O4S/c1-3-35(4-2,7-8(36)37)6-5-34-40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,3-7H2,1-2H3/p+1.

What are the key properties of carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium?

carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium has a molecular weight of 657.36 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for carboxymethyl-diethyl-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)ethyl]azanium is sourced from PubChem (CID 58963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).