2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide

C17H25F13N2O5S — CID 21150977

About 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide

2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide (PubChem CID 21150977) has the molecular formula C17H25F13N2O5S and a molecular weight of 616.44 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide.

Molecular Properties

• Compound Name: 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide
• PubChem CID: 21150977
• Molecular Formula: C17H25F13N2O5S
• Molecular Weight: 616.44 g/mol
• Exact Mass: 616.13
• IUPAC Name: 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide
• SMILES: CN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[OH-]
• InChI: InChI=1S/C17H23F13N2O4S.H2O/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30;/h4-10H2,1-3H3;1H2
• InChIKey: XRJAIQOYBPBMQT-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 104.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide?

The IUPAC name of 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide (CID 21150977) is 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide.

What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide?

The canonical SMILES for 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide is CN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[OH-].

What is the InChIKey of 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide?

The InChIKey is XRJAIQOYBPBMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F13N2O4S.H2O/c1-31(7-4-8-32(2,3)9-5-11(33)34)37(35,36)10-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30;/h4-10H2,1-3H3;1H2.

What are the key properties of 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide?

2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide has a molecular weight of 616.44 g/mol, XLogP of 4.14, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyethyl-dimethyl-[3-[methyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)amino]propyl]azanium hydroxide is sourced from PubChem (CID 21150977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).