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

C12H18N12O12 — CID 175839663

IUPACoxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C3H6N6.3C2H2O4/c2*4-1-7-2(5)9-3(6)8-1;3*3-1(4)2(5)6/h2*(H6,4,5,6,7,8,9);3*(H,3,4)(H,5,6)
InChIKeyYVCIDJAFBFNFNZ-UHFFFAOYSA-N
MW522.35 g/mol
LogP-5.30
Rot. Bonds

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

oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) (PubChem CID 175839663) has the molecular formula C12H18N12O12 and a molecular weight of 522.35 g/mol. Its IUPAC name is oxalic acid;bis(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Nameoxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
PubChem CID175839663
Molecular FormulaC12H18N12O12
Molecular Weight522.35 g/mol
Exact Mass522.12
IUPAC Nameoxalic acid;bis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C3H6N6.3C2H2O4/c2*4-1-7-2(5)9-3(6)8-1;3*3-1(4)2(5)6/h2*(H6,4,5,6,7,8,9);3*(H,3,4)(H,5,6)
InChIKeyYVCIDJAFBFNFNZ-UHFFFAOYSA-N
XLogP-5.30
TPSA457.26 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 5-5.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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)?
The IUPAC name of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) (CID 175839663) is oxalic acid;bis(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is YVCIDJAFBFNFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N6.3C2H2O4/c2*4-1-7-2(5)9-3(6)8-1;3*3-1(4)2(5)6/h2*(H6,4,5,6,7,8,9);3*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;bis(1,3,5-triazine-2,4,6-triamine)?
oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 522.35 g/mol, XLogP of -5.30, 0 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 175839663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).