tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate

C18H59N36O24P5 — CID 139058638

IUPACtetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])([O-])O
InChIInChI=1S/6C3H6N6.5H3O4P.4H2O/c6*4-1-7-2(5)9-3(6)8-1;5*1-5(2,3)4;;;;/h6*(H6,4,5,6,7,8,9);5*(H3,1,2,3,4);4*1H2
InChIKeyFPCFAXKBDIROIN-UHFFFAOYSA-N
MW1318.77 g/mol
LogP-23.51
Rot. Bonds

About tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate

tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate (PubChem CID 139058638) has the molecular formula C18H59N36O24P5 and a molecular weight of 1318.77 g/mol. Its IUPAC name is tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate.

Molecular Properties

Compound Nametetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate
PubChem CID139058638
Molecular FormulaC18H59N36O24P5
Molecular Weight1318.77 g/mol
Exact Mass1318.32
IUPAC Nametetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])([O-])O
InChIInChI=1S/6C3H6N6.5H3O4P.4H2O/c6*4-1-7-2(5)9-3(6)8-1;5*1-5(2,3)4;;;;/h6*(H6,4,5,6,7,8,9);5*(H3,1,2,3,4);4*1H2
InChIKeyFPCFAXKBDIROIN-UHFFFAOYSA-N
XLogP-23.51
TPSA1239.66 Ų
H-Bond Donors27
H-Bond Acceptors41
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.77
LogP ≤ 5-23.51
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate?
The IUPAC name of tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate (CID 139058638) is tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate.
What is the SMILES notation for tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate?
The canonical SMILES for tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])([O-])O.
What is the InChIKey of tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate?
The InChIKey is FPCFAXKBDIROIN-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H6N6.5H3O4P.4H2O/c6*4-1-7-2(5)9-3(6)8-1;5*1-5(2,3)4;;;;/h6*(H6,4,5,6,7,8,9);5*(H3,1,2,3,4);4*1H2.
What are the key properties of tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate?
tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate has a molecular weight of 1318.77 g/mol, XLogP of -23.51, 0 rotatable bonds, 27 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dihydrogen phosphate);hydrogen phosphate;hexakis(1,3,5-triazin-1-ium-2,4,6-triamine);tetrahydrate is sourced from PubChem (CID 139058638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).