triazanium;propylazanium;diphosphate

C9H42N6O8P2 — CID 154732334

IUPACtriazanium;propylazanium;diphosphate
SMILESCCC[NH3+].CCC[NH3+].CCC[NH3+].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C3H9N.3H3N.2H3O4P/c3*1-2-3-4;;;;2*1-5(2,3)4/h3*2-4H2,1H3;3*1H3;2*(H3,1,2,3,4)
InChIKeyJODOFSBNGXKTSP-UHFFFAOYSA-N
MW424.42 g/mol
LogP-5.61
Rot. Bonds3

About triazanium;propylazanium;diphosphate

triazanium;propylazanium;diphosphate (PubChem CID 154732334) has the molecular formula C9H42N6O8P2 and a molecular weight of 424.42 g/mol. Its IUPAC name is triazanium;propylazanium;diphosphate.

Molecular Properties

Compound Nametriazanium;propylazanium;diphosphate
PubChem CID154732334
Molecular FormulaC9H42N6O8P2
Molecular Weight424.42 g/mol
Exact Mass424.25
IUPAC Nametriazanium;propylazanium;diphosphate
SMILESCCC[NH3+].CCC[NH3+].CCC[NH3+].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/3C3H9N.3H3N.2H3O4P/c3*1-2-3-4;;;;2*1-5(2,3)4/h3*2-4H2,1H3;3*1H3;2*(H3,1,2,3,4)
InChIKeyJODOFSBNGXKTSP-UHFFFAOYSA-N
XLogP-5.61
TPSA364.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 5-5.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-azaniumylethylazanium phosphate
CID 139598254
butane;lanthanum(3+);phosphate
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butylazanium;diethyl phosphate
CID 170458045
octadecaazanium;hexaphosphate
CID 158249396
CID 21116708
CID 21116708
propylazanium;titanium;tetrahydroxide
CID 19853513
triazanium;butylazanium;tetrabromide
CID 139693201
azanium;sodium;phosphate
CID 22506365
azanium [1-azaniumyl-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
CID 139077100
tetrakis(dibutylphosphinate);tin(4+)
CID 175973447
butylazanium;sulfate
CID 86618199
dihydrogen phosphate;12-methoxyoctadecylazanium
CID 157313670

Frequently Asked Questions

What is the IUPAC name of triazanium;propylazanium;diphosphate?
The IUPAC name of triazanium;propylazanium;diphosphate (CID 154732334) is triazanium;propylazanium;diphosphate.
What is the SMILES notation for triazanium;propylazanium;diphosphate?
The canonical SMILES for triazanium;propylazanium;diphosphate is CCC[NH3+].CCC[NH3+].CCC[NH3+].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;propylazanium;diphosphate?
The InChIKey is JODOFSBNGXKTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H9N.3H3N.2H3O4P/c3*1-2-3-4;;;;2*1-5(2,3)4/h3*2-4H2,1H3;3*1H3;2*(H3,1,2,3,4).
What are the key properties of triazanium;propylazanium;diphosphate?
triazanium;propylazanium;diphosphate has a molecular weight of 424.42 g/mol, XLogP of -5.61, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;propylazanium;diphosphate is sourced from PubChem (CID 154732334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).