triazanium;hexanedioate;benzoate

C13H25N3O6 — CID 178053899

IUPACtriazanium;hexanedioate;benzoate
SMILESO=C([O-])CCCCC(=O)[O-].O=C([O-])c1ccccc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C7H6O2.C6H10O4.3H3N/c8-7(9)6-4-2-1-3-5-6;7-5(8)3-1-2-4-6(9)10;;;/h1-5H,(H,8,9);1-4H2,(H,7,8)(H,9,10);3*1H3
InChIKeyWBHIHIJPZKVBHK-UHFFFAOYSA-N
MW319.36 g/mol
LogP-0.77
Rot. Bonds6

About triazanium;hexanedioate;benzoate

triazanium;hexanedioate;benzoate (PubChem CID 178053899) has the molecular formula C13H25N3O6 and a molecular weight of 319.36 g/mol. Its IUPAC name is triazanium;hexanedioate;benzoate.

Molecular Properties

Compound Nametriazanium;hexanedioate;benzoate
PubChem CID178053899
Molecular FormulaC13H25N3O6
Molecular Weight319.36 g/mol
Exact Mass319.17
IUPAC Nametriazanium;hexanedioate;benzoate
SMILESO=C([O-])CCCCC(=O)[O-].O=C([O-])c1ccccc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C7H6O2.C6H10O4.3H3N/c8-7(9)6-4-2-1-3-5-6;7-5(8)3-1-2-4-6(9)10;;;/h1-5H,(H,8,9);1-4H2,(H,7,8)(H,9,10);3*1H3
InChIKeyWBHIHIJPZKVBHK-UHFFFAOYSA-N
XLogP-0.77
TPSA229.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

decanedioate;bis(tin(4+));benzoate
CID 160634216
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
tetrakis(oxygen(2-));tris(titanium(4+));tetrabenzoate
CID 173296038
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
calcium dibenzoate
CID 90470399

Frequently Asked Questions

What is the IUPAC name of triazanium;hexanedioate;benzoate?
The IUPAC name of triazanium;hexanedioate;benzoate (CID 178053899) is triazanium;hexanedioate;benzoate.
What is the SMILES notation for triazanium;hexanedioate;benzoate?
The canonical SMILES for triazanium;hexanedioate;benzoate is O=C([O-])CCCCC(=O)[O-].O=C([O-])c1ccccc1.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;hexanedioate;benzoate?
The InChIKey is WBHIHIJPZKVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H10O4.3H3N/c8-7(9)6-4-2-1-3-5-6;7-5(8)3-1-2-4-6(9)10;;;/h1-5H,(H,8,9);1-4H2,(H,7,8)(H,9,10);3*1H3.
What are the key properties of triazanium;hexanedioate;benzoate?
triazanium;hexanedioate;benzoate has a molecular weight of 319.36 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;hexanedioate;benzoate is sourced from PubChem (CID 178053899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).