tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)

C6H28N16O7P2 — CID 158414252

IUPACtetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P([O-])([O-])OP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/2C3H6N6.4H3N.H4O7P2/c2*4-1-7-2(5)9-3(6)8-1;;;;;1-8(2,3)7-9(4,5)6/h2*(H6,4,5,6,7,8,9);4*1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyGZROOCGZXJKGPI-UHFFFAOYSA-N
MW498.34 g/mol
LogP-4.60
Rot. Bonds2

About tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)

tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine) (PubChem CID 158414252) has the molecular formula C6H28N16O7P2 and a molecular weight of 498.34 g/mol. Its IUPAC name is tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Nametetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)
PubChem CID158414252
Molecular FormulaC6H28N16O7P2
Molecular Weight498.34 g/mol
Exact Mass498.18
IUPAC Nametetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P([O-])([O-])OP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/2C3H6N6.4H3N.H4O7P2/c2*4-1-7-2(5)9-3(6)8-1;;;;;1-8(2,3)7-9(4,5)6/h2*(H6,4,5,6,7,8,9);4*1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyGZROOCGZXJKGPI-UHFFFAOYSA-N
XLogP-4.60
TPSA515.07 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.34
LogP ≤ 5-4.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)?
The IUPAC name of tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine) (CID 158414252) is tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=P([O-])([O-])OP(=O)([O-])[O-].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is GZROOCGZXJKGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N6.4H3N.H4O7P2/c2*4-1-7-2(5)9-3(6)8-1;;;;;1-8(2,3)7-9(4,5)6/h2*(H6,4,5,6,7,8,9);4*1H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine)?
tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 498.34 g/mol, XLogP of -4.60, 2 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetraazanium;phosphonato phosphate;bis(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 158414252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).