oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate

C8H18N12O6 — CID 175403385

IUPACoxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O.O.O=C(O)C(=O)O
InChIInChI=1S/2C3H6N6.C2H2O4.2H2O/c2*4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6;;/h2*(H6,4,5,6,7,8,9);(H,3,4)(H,5,6);2*1H2
InChIKeyFRDWMVXFDPWGTA-UHFFFAOYSA-N
MW378.31 g/mol
LogP-5.26
Rot. Bonds

About oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate

oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate (PubChem CID 175403385) has the molecular formula C8H18N12O6 and a molecular weight of 378.31 g/mol. Its IUPAC name is oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate.

Molecular Properties

Compound Nameoxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate
PubChem CID175403385
Molecular FormulaC8H18N12O6
Molecular Weight378.31 g/mol
Exact Mass378.15
IUPAC Nameoxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O.O.O=C(O)C(=O)O
InChIInChI=1S/2C3H6N6.C2H2O4.2H2O/c2*4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6;;/h2*(H6,4,5,6,7,8,9);(H,3,4)(H,5,6);2*1H2
InChIKeyFRDWMVXFDPWGTA-UHFFFAOYSA-N
XLogP-5.26
TPSA371.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500378.31
LogP ≤ 5-5.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate?
The IUPAC name of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate (CID 175403385) is oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate.
What is the SMILES notation for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate?
The canonical SMILES for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O.O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate?
The InChIKey is FRDWMVXFDPWGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N6.C2H2O4.2H2O/c2*4-1-7-2(5)9-3(6)8-1;3-1(4)2(5)6;;/h2*(H6,4,5,6,7,8,9);(H,3,4)(H,5,6);2*1H2.
What are the key properties of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate?
oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate has a molecular weight of 378.31 g/mol, XLogP of -5.26, 0 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine);dihydrate is sourced from PubChem (CID 175403385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).