diazanium;benzoic acid;butanedioate

C11H18N2O6 — CID 172678265

IUPACdiazanium;benzoic acid;butanedioate
SMILESO=C(O)c1ccccc1.O=C([O-])CCC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C7H6O2.C4H6O4.2H3N/c8-7(9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;;/h1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);2*1H3
InChIKeyAAQDRDOIHCBOLI-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.60
Rot. Bonds4

About diazanium;benzoic acid;butanedioate

diazanium;benzoic acid;butanedioate (PubChem CID 172678265) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is diazanium;benzoic acid;butanedioate.

Molecular Properties

Compound Namediazanium;benzoic acid;butanedioate
PubChem CID172678265
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Namediazanium;benzoic acid;butanedioate
SMILESO=C(O)c1ccccc1.O=C([O-])CCC(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C7H6O2.C4H6O4.2H3N/c8-7(9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;;/h1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);2*1H3
InChIKeyAAQDRDOIHCBOLI-UHFFFAOYSA-N
XLogP-0.60
TPSA190.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;λ2-plumbane
CID 174927932
Lithium benzoate, 99%
CID 57451198
benzoic acid;copper;hydrate
CID 174832637
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benzoic acid;copper;dihydrate
CID 91886363

Frequently Asked Questions

What is the IUPAC name of diazanium;benzoic acid;butanedioate?
The IUPAC name of diazanium;benzoic acid;butanedioate (CID 172678265) is diazanium;benzoic acid;butanedioate.
What is the SMILES notation for diazanium;benzoic acid;butanedioate?
The canonical SMILES for diazanium;benzoic acid;butanedioate is O=C(O)c1ccccc1.O=C([O-])CCC(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;benzoic acid;butanedioate?
The InChIKey is AAQDRDOIHCBOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H6O4.2H3N/c8-7(9)6-4-2-1-3-5-6;5-3(6)1-2-4(7)8;;/h1-5H,(H,8,9);1-2H2,(H,5,6)(H,7,8);2*1H3.
What are the key properties of diazanium;benzoic acid;butanedioate?
diazanium;benzoic acid;butanedioate has a molecular weight of 274.27 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;benzoic acid;butanedioate is sourced from PubChem (CID 172678265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).