octane;1,3,5-triazine-2,4-disulfonic acid

C11H21N3O6S2 — CID 174903830

IUPACoctane;1,3,5-triazine-2,4-disulfonic acid
SMILESCCCCCCCC.O=S(=O)(O)c1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C8H18.C3H3N3O6S2/c1-3-5-7-8-6-4-2;7-13(8,9)2-4-1-5-3(6-2)14(10,11)12/h3-8H2,1-2H3;1H,(H,7,8,9)(H,10,11,12)
InChIKeyWXIRUVPQZZYVBN-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.73
Rot. Bonds7

About octane;1,3,5-triazine-2,4-disulfonic acid

octane;1,3,5-triazine-2,4-disulfonic acid (PubChem CID 174903830) has the molecular formula C11H21N3O6S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is octane;1,3,5-triazine-2,4-disulfonic acid.

Molecular Properties

Compound Nameoctane;1,3,5-triazine-2,4-disulfonic acid
PubChem CID174903830
Molecular FormulaC11H21N3O6S2
Molecular Weight355.44 g/mol
Exact Mass355.09
IUPAC Nameoctane;1,3,5-triazine-2,4-disulfonic acid
SMILESCCCCCCCC.O=S(=O)(O)c1ncnc(S(=O)(=O)O)n1
InChIInChI=1S/C8H18.C3H3N3O6S2/c1-3-5-7-8-6-4-2;7-13(8,9)2-4-1-5-3(6-2)14(10,11)12/h3-8H2,1-2H3;1H,(H,7,8,9)(H,10,11,12)
InChIKeyWXIRUVPQZZYVBN-UHFFFAOYSA-N
XLogP1.73
TPSA147.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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6-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-1,3,5-triazine-2,4-disulfonic acid;octane
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CID 174797615
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
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CID 175302264
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CID 144526252
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Frequently Asked Questions

What is the IUPAC name of octane;1,3,5-triazine-2,4-disulfonic acid?
The IUPAC name of octane;1,3,5-triazine-2,4-disulfonic acid (CID 174903830) is octane;1,3,5-triazine-2,4-disulfonic acid.
What is the SMILES notation for octane;1,3,5-triazine-2,4-disulfonic acid?
The canonical SMILES for octane;1,3,5-triazine-2,4-disulfonic acid is CCCCCCCC.O=S(=O)(O)c1ncnc(S(=O)(=O)O)n1.
What is the InChIKey of octane;1,3,5-triazine-2,4-disulfonic acid?
The InChIKey is WXIRUVPQZZYVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C3H3N3O6S2/c1-3-5-7-8-6-4-2;7-13(8,9)2-4-1-5-3(6-2)14(10,11)12/h3-8H2,1-2H3;1H,(H,7,8,9)(H,10,11,12).
What are the key properties of octane;1,3,5-triazine-2,4-disulfonic acid?
octane;1,3,5-triazine-2,4-disulfonic acid has a molecular weight of 355.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octane;1,3,5-triazine-2,4-disulfonic acid is sourced from PubChem (CID 174903830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).