(2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)

C6H14N2O8P2 — CID 139054451

IUPAC(2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)
SMILESO=P([O-])(O)O.O=P([O-])(O)O.[NH3+]c1ccccc1[NH3+]
InChIInChI=1S/C6H8N2.2H3O4P/c7-5-3-1-2-4-6(5)8;2*1-5(2,3)4/h1-4H,7-8H2;2*(H3,1,2,3,4)
InChIKeyMAEPCKLICSXNHF-UHFFFAOYSA-N
MW304.13 g/mol
LogP-3.69
Rot. Bonds

About (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)

(2-azaniumylphenyl)azanium;bis(dihydrogen phosphate) (PubChem CID 139054451) has the molecular formula C6H14N2O8P2 and a molecular weight of 304.13 g/mol. Its IUPAC name is (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate).

Molecular Properties

Compound Name(2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)
PubChem CID139054451
Molecular FormulaC6H14N2O8P2
Molecular Weight304.13 g/mol
Exact Mass304.02
IUPAC Name(2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)
SMILESO=P([O-])(O)O.O=P([O-])(O)O.[NH3+]c1ccccc1[NH3+]
InChIInChI=1S/C6H8N2.2H3O4P/c7-5-3-1-2-4-6(5)8;2*1-5(2,3)4/h1-4H,7-8H2;2*(H3,1,2,3,4)
InChIKeyMAEPCKLICSXNHF-UHFFFAOYSA-N
XLogP-3.69
TPSA216.46 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.13
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-Phenylenediamine
CID 7243
P-(4-Aminophenyl)phosphonic acid
CID 53590
Phosphonic acid, P-(3-aminophenyl)-
CID 79477
(2-Aminophenyl)phosphonic acid
CID 101237
P,P-Bis(4-aminophenyl)phosphinic acid
CID 97330
Phosphinic acid, bis(m-aminophenyl)-
CID 213222
1,2-Phenylenediamine Sulfate
CID 44630426
Anilinium hypophosphite
CID 11446492
Aniline;phenylphosphonic acid
CID 243335
N-Phenylphosphoric triamide
CID 245514
Benzenamine, phosphate (1:1)
CID 169973
Anilinium hydrogen phosphite
CID 6328245

Frequently Asked Questions

What is the IUPAC name of (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)?
The IUPAC name of (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate) (CID 139054451) is (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate).
What is the SMILES notation for (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)?
The canonical SMILES for (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate) is O=P([O-])(O)O.O=P([O-])(O)O.[NH3+]c1ccccc1[NH3+].
What is the InChIKey of (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)?
The InChIKey is MAEPCKLICSXNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.2H3O4P/c7-5-3-1-2-4-6(5)8;2*1-5(2,3)4/h1-4H,7-8H2;2*(H3,1,2,3,4).
What are the key properties of (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate)?
(2-azaniumylphenyl)azanium;bis(dihydrogen phosphate) has a molecular weight of 304.13 g/mol, XLogP of -3.69, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azaniumylphenyl)azanium;bis(dihydrogen phosphate) is sourced from PubChem (CID 139054451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).