benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate

C18H24N2O9 — CID 139066079

IUPACbenzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate
SMILESO.O=C([O-])C(=O)O.O=C([O-])C(=O)O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=1S/2C7H9N.2C2H2O4.H2O/c2*8-6-7-4-2-1-3-5-7;2*3-1(4)2(5)6;/h2*1-5H,6,8H2;2*(H,3,4)(H,5,6);1H2
InChIKeyGPYGFXNIVDGXIE-UHFFFAOYSA-N
MW412.40 g/mol
LogP-4.33
Rot. Bonds2

About benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate

benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate (PubChem CID 139066079) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate.

Molecular Properties

Compound Namebenzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate
PubChem CID139066079
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Namebenzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate
SMILESO.O=C([O-])C(=O)O.O=C([O-])C(=O)O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=1S/2C7H9N.2C2H2O4.H2O/c2*8-6-7-4-2-1-3-5-7;2*3-1(4)2(5)6;/h2*1-5H,6,8H2;2*(H,3,4)(H,5,6);1H2
InChIKeyGPYGFXNIVDGXIE-UHFFFAOYSA-N
XLogP-4.33
TPSA241.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-4.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzylhydrazinium oxalate (1:1)
CID 13000183
Benzenemethanamine, N-(phenylmethyl)-, acetate (1:1)
CID 174893
N-[(4-fluorophenyl)methyl]-2-phenylethanamine;oxalic acid
CID 16195084
Benzylammonium acetate
CID 11469290
benzylazanium;(2Z,4Z)-hexa-2,4-dienedioate
CID 11111067
Benzylammonium muconate
CID 11111068
Benzyl-aminediacetic acid
CID 21292727
(Benzylamino)azanium;2-hydroxy-2-oxoacetate
CID 56842598
N-benzhydrylhydroxylamine;oxalic acid
CID 11197007
Benzylammonium copper oxalate
CID 129731604
Benzyl-ammonium cinnamate
CID 129823182
N-benzylhydroxylamine;oxalic acid
CID 134994038

Frequently Asked Questions

What is the IUPAC name of benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate?
The IUPAC name of benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate (CID 139066079) is benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate.
What is the SMILES notation for benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate?
The canonical SMILES for benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate is O.O=C([O-])C(=O)O.O=C([O-])C(=O)O.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate?
The InChIKey is GPYGFXNIVDGXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N.2C2H2O4.H2O/c2*8-6-7-4-2-1-3-5-7;2*3-1(4)2(5)6;/h2*1-5H,6,8H2;2*(H,3,4)(H,5,6);1H2.
What are the key properties of benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate?
benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate has a molecular weight of 412.40 g/mol, XLogP of -4.33, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;bis(2-hydroxy-2-oxoacetate);hydrate is sourced from PubChem (CID 139066079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).