2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)

C10H23F9N4O9S3 — CID 139060503

IUPAC2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[NH3+]CCNCCC[NH2+]CC[NH3+]
InChIInChI=1S/C7H20N4.3CHF3O3S/c8-2-6-10-4-1-5-11-7-3-9;3*2-1(3,4)8(5,6)7/h10-11H,1-9H2;3*(H,5,6,7)
InChIKeyQJEMALKCMQXMMR-UHFFFAOYSA-N
MW610.50 g/mol
LogP-3.83
Rot. Bonds8

About 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)

2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate) (PubChem CID 139060503) has the molecular formula C10H23F9N4O9S3 and a molecular weight of 610.50 g/mol. Its IUPAC name is 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)
PubChem CID139060503
Molecular FormulaC10H23F9N4O9S3
Molecular Weight610.50 g/mol
Exact Mass610.05
IUPAC Name2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[NH3+]CCNCCC[NH2+]CC[NH3+]
InChIInChI=1S/C7H20N4.3CHF3O3S/c8-2-6-10-4-1-5-11-7-3-9;3*2-1(3,4)8(5,6)7/h10-11H,1-9H2;3*(H,5,6,7)
InChIKeyQJEMALKCMQXMMR-UHFFFAOYSA-N
XLogP-3.83
TPSA255.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.50
LogP ≤ 5-3.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)?
The IUPAC name of 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate) (CID 139060503) is 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate).
What is the SMILES notation for 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)?
The canonical SMILES for 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[NH3+]CCNCCC[NH2+]CC[NH3+].
What is the InChIKey of 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)?
The InChIKey is QJEMALKCMQXMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H20N4.3CHF3O3S/c8-2-6-10-4-1-5-11-7-3-9;3*2-1(3,4)8(5,6)7/h10-11H,1-9H2;3*(H,5,6,7).
What are the key properties of 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate)?
2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate) has a molecular weight of 610.50 g/mol, XLogP of -3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[3-(2-azaniumylethylamino)propyl]azanium;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139060503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).