bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium

C17H27F12N5O9S4 — CID 160936466

About bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium

bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium (PubChem CID 160936466) has the molecular formula C17H27F12N5O9S4 and a molecular weight of 801.67 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium.

Molecular Properties

• Compound Name: bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium
• PubChem CID: 160936466
• Molecular Formula: C17H27F12N5O9S4
• Molecular Weight: 801.67 g/mol
• Exact Mass: 801.05
• IUPAC Name: bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCCC[n+]1ccn(CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H27N3O.2C2F6NO4S2/c1-16(2,3)11-6-4-5-7-14-8-9-15(13-14)10-12-17;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,13,17H,4-7,10-12H2,1-3H3;;/q+2;2*-1
• InChIKey: STYDMXPIQYDHRY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 193.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium?

The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium (CID 160936466) is bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium.

What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium?

The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium is C[N+](C)(C)CCCCC[n+]1ccn(CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium?

The InChIKey is STYDMXPIQYDHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.2C2F6NO4S2/c1-16(2,3)11-6-4-5-7-14-8-9-15(13-14)10-12-17;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,13,17H,4-7,10-12H2,1-3H3;;/q+2;2*-1.

What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium?

bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium has a molecular weight of 801.67 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis(trifluoromethylsulfonyl)azanide);5-[3-(2-hydroxyethyl)imidazol-1-ium-1-yl]pentyl-trimethylazanium is sourced from PubChem (CID 160936466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).