diazanium;3-carboxy-3-hydroxypentanedioate

C6H14N2O7 — CID 18171

IUPACdiazanium;3-carboxy-3-hydroxypentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[NH4+].[NH4+]
InChIInChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyYXVFQADLFFNVDS-UHFFFAOYSA-N
MW226.18 g/mol
LogP-3.17
Rot. Bonds5

About diazanium;3-carboxy-3-hydroxypentanedioate

diazanium;3-carboxy-3-hydroxypentanedioate (PubChem CID 18171) has the molecular formula C6H14N2O7 and a molecular weight of 226.18 g/mol. Its IUPAC name is diazanium;3-carboxy-3-hydroxypentanedioate.

Molecular Properties

Compound Namediazanium;3-carboxy-3-hydroxypentanedioate
PubChem CID18171
Molecular FormulaC6H14N2O7
Molecular Weight226.18 g/mol
Exact Mass226.08
IUPAC Namediazanium;3-carboxy-3-hydroxypentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[NH4+].[NH4+]
InChIInChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3
InChIKeyYXVFQADLFFNVDS-UHFFFAOYSA-N
XLogP-3.17
TPSA210.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-3.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Citric Acid
CID 311
Trisodium citrate
CID 6224
Lithium Citrate
CID 13520
Ferric citrate
CID 61300
Potassium Citrate
CID 2735208
Tripotassium citrate
CID 13344
Citrate
CID 31348
Ferric Ammonium Citrate
CID 118984355
Trimagnesium dicitrate
CID 6099959
Sodium Citrate Dihydrate
CID 71474
2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)
CID 22230
Manganese Citrate
CID 9937209

Frequently Asked Questions

What is the IUPAC name of diazanium;3-carboxy-3-hydroxypentanedioate?
The IUPAC name of diazanium;3-carboxy-3-hydroxypentanedioate (CID 18171) is diazanium;3-carboxy-3-hydroxypentanedioate.
What is the SMILES notation for diazanium;3-carboxy-3-hydroxypentanedioate?
The canonical SMILES for diazanium;3-carboxy-3-hydroxypentanedioate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.[NH4+].[NH4+].
What is the InChIKey of diazanium;3-carboxy-3-hydroxypentanedioate?
The InChIKey is YXVFQADLFFNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3.
What are the key properties of diazanium;3-carboxy-3-hydroxypentanedioate?
diazanium;3-carboxy-3-hydroxypentanedioate has a molecular weight of 226.18 g/mol, XLogP of -3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-carboxy-3-hydroxypentanedioate is sourced from PubChem (CID 18171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).