tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)

C21H30F3N9O9S3 — CID 139118130

IUPACtris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/3C6H5FO3S.3CH5N3/c3*7-5-1-3-6(4-2-5)11(8,9)10;3*2-1(3)4/h3*1-4H,(H,8,9,10);3*(H5,2,3,4)
InChIKeyIJQCZAKZGLPRLO-UHFFFAOYSA-N
MW705.72 g/mol
LogP-6.75
Rot. Bonds3

About tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)

tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate) (PubChem CID 139118130) has the molecular formula C21H30F3N9O9S3 and a molecular weight of 705.72 g/mol. Its IUPAC name is tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate).

Molecular Properties

Compound Nametris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)
PubChem CID139118130
Molecular FormulaC21H30F3N9O9S3
Molecular Weight705.72 g/mol
Exact Mass705.13
IUPAC Nametris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)
SMILESNC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1
InChIInChI=1S/3C6H5FO3S.3CH5N3/c3*7-5-1-3-6(4-2-5)11(8,9)10;3*2-1(3)4/h3*1-4H,(H,8,9,10);3*(H5,2,3,4)
InChIKeyIJQCZAKZGLPRLO-UHFFFAOYSA-N
XLogP-6.75
TPSA404.49 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.72
LogP ≤ 5-6.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)?
The IUPAC name of tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate) (CID 139118130) is tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate).
What is the SMILES notation for tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)?
The canonical SMILES for tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate) is NC(N)=[NH2+].NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.O=S(=O)([O-])c1ccc(F)cc1.
What is the InChIKey of tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)?
The InChIKey is IJQCZAKZGLPRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5FO3S.3CH5N3/c3*7-5-1-3-6(4-2-5)11(8,9)10;3*2-1(3)4/h3*1-4H,(H,8,9,10);3*(H5,2,3,4).
What are the key properties of tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)?
tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate) has a molecular weight of 705.72 g/mol, XLogP of -6.75, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate) is sourced from PubChem (CID 139118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).