bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid

C17H26N2O6S2 — CID 173199779

IUPACbis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
SMILESCc1cncc(C)c1.Cc1cncc(C)c1.O=S(=O)(O)CCCS(=O)(=O)O
InChIInChI=1S/2C7H9N.C3H8O6S2/c2*1-6-3-7(2)5-8-4-6;4-10(5,6)2-1-3-11(7,8)9/h2*3-5H,1-2H3;1-3H2,(H,4,5,6)(H,7,8,9)
InChIKeyNVGLLPIDZGKXBU-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.55
Rot. Bonds4

About bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid

bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid (PubChem CID 173199779) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid.

Molecular Properties

Compound Namebis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
PubChem CID173199779
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC Namebis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
SMILESCc1cncc(C)c1.Cc1cncc(C)c1.O=S(=O)(O)CCCS(=O)(=O)O
InChIInChI=1S/2C7H9N.C3H8O6S2/c2*1-6-3-7(2)5-8-4-6;4-10(5,6)2-1-3-11(7,8)9/h2*3-5H,1-2H3;1-3H2,(H,4,5,6)(H,7,8,9)
InChIKeyNVGLLPIDZGKXBU-UHFFFAOYSA-N
XLogP2.55
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid?
The IUPAC name of bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid (CID 173199779) is bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid.
What is the SMILES notation for bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid?
The canonical SMILES for bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid is Cc1cncc(C)c1.Cc1cncc(C)c1.O=S(=O)(O)CCCS(=O)(=O)O.
What is the InChIKey of bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid?
The InChIKey is NVGLLPIDZGKXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N.C3H8O6S2/c2*1-6-3-7(2)5-8-4-6;4-10(5,6)2-1-3-11(7,8)9/h2*3-5H,1-2H3;1-3H2,(H,4,5,6)(H,7,8,9).
What are the key properties of bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid?
bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid has a molecular weight of 418.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid is sourced from PubChem (CID 173199779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).