tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate

C12H36N9O7P — CID 170987630

IUPACtris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate
SMILESC[N+](CCO)=C(N)N.C[N+](CCO)=C(N)N.C[N+](CCO)=C(N)N.O=P([O-])([O-])[O-]
InChIInChI=1S/3C4H11N3O.H3O4P/c3*1-7(2-3-8)4(5)6;1-5(2,3)4/h3*8H,2-3H2,1H3,(H3,5,6);(H3,1,2,3,4)
InChIKeyHZTNOPUNRWPEMQ-UHFFFAOYSA-N
MW449.45 g/mol
LogP-9.14
Rot. Bonds6

About tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate

tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate (PubChem CID 170987630) has the molecular formula C12H36N9O7P and a molecular weight of 449.45 g/mol. Its IUPAC name is tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate.

Molecular Properties

Compound Nametris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate
PubChem CID170987630
Molecular FormulaC12H36N9O7P
Molecular Weight449.45 g/mol
Exact Mass449.25
IUPAC Nametris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate
SMILESC[N+](CCO)=C(N)N.C[N+](CCO)=C(N)N.C[N+](CCO)=C(N)N.O=P([O-])([O-])[O-]
InChIInChI=1S/3C4H11N3O.H3O4P/c3*1-7(2-3-8)4(5)6;1-5(2,3)4/h3*8H,2-3H2,1H3,(H3,5,6);(H3,1,2,3,4)
InChIKeyHZTNOPUNRWPEMQ-UHFFFAOYSA-N
XLogP-9.14
TPSA312.09 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 5-9.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate?
The IUPAC name of tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate (CID 170987630) is tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate.
What is the SMILES notation for tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate?
The canonical SMILES for tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate is C[N+](CCO)=C(N)N.C[N+](CCO)=C(N)N.C[N+](CCO)=C(N)N.O=P([O-])([O-])[O-].
What is the InChIKey of tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate?
The InChIKey is HZTNOPUNRWPEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H11N3O.H3O4P/c3*1-7(2-3-8)4(5)6;1-5(2,3)4/h3*8H,2-3H2,1H3,(H3,5,6);(H3,1,2,3,4).
What are the key properties of tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate?
tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate has a molecular weight of 449.45 g/mol, XLogP of -9.14, 6 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(diaminomethylidene-(2-hydroxyethyl)-methylazanium);phosphate is sourced from PubChem (CID 170987630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).