bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate

C14H24N2O14P2 — CID 139065142

IUPACbis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate
SMILESO.O.O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]c1ccc(C(=O)O)cc1.[NH3+]c1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.2H3O4P.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*1-5(2,3)4;;/h2*1-4H,8H2,(H,9,10);2*(H3,1,2,3,4);2*1H2
InChIKeyTZRADJGUNOGSCS-UHFFFAOYSA-N
MW506.29 g/mol
LogP-4.25
Rot. Bonds2

About bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate

bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate (PubChem CID 139065142) has the molecular formula C14H24N2O14P2 and a molecular weight of 506.29 g/mol. Its IUPAC name is bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate.

Molecular Properties

Compound Namebis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate
PubChem CID139065142
Molecular FormulaC14H24N2O14P2
Molecular Weight506.29 g/mol
Exact Mass506.07
IUPAC Namebis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate
SMILESO.O.O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]c1ccc(C(=O)O)cc1.[NH3+]c1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.2H3O4P.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*1-5(2,3)4;;/h2*1-4H,8H2,(H,9,10);2*(H3,1,2,3,4);2*1H2
InChIKeyTZRADJGUNOGSCS-UHFFFAOYSA-N
XLogP-4.25
TPSA354.06 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 5-4.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate?
The IUPAC name of bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate (CID 139065142) is bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate.
What is the SMILES notation for bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate?
The canonical SMILES for bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate is O.O.O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]c1ccc(C(=O)O)cc1.[NH3+]c1ccc(C(=O)O)cc1.
What is the InChIKey of bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate?
The InChIKey is TZRADJGUNOGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.2H3O4P.2H2O/c2*8-6-3-1-5(2-4-6)7(9)10;2*1-5(2,3)4;;/h2*1-4H,8H2,(H,9,10);2*(H3,1,2,3,4);2*1H2.
What are the key properties of bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate?
bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate has a molecular weight of 506.29 g/mol, XLogP of -4.25, 2 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-carboxyphenyl)azanium);bis(dihydrogen phosphate);dihydrate is sourced from PubChem (CID 139065142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).