5,6-diiminonaphthalene-1,3-disulfonic acid

C10H8N2O6S2 — CID 20703048

IUPAC5,6-diiminonaphthalene-1,3-disulfonic acid
SMILES[H]/N=C1C(=N\[H])\C=Cc2c\1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C10H8N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/b11-8+,12-10-
InChIKeyXFUOBYFOVXNHNU-GWPDKMJPSA-N
MW316.32 g/mol
LogP0.59
Rot. Bonds2

About 5,6-diiminonaphthalene-1,3-disulfonic acid

5,6-diiminonaphthalene-1,3-disulfonic acid (PubChem CID 20703048) has the molecular formula C10H8N2O6S2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 5,6-diiminonaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name5,6-diiminonaphthalene-1,3-disulfonic acid
PubChem CID20703048
Molecular FormulaC10H8N2O6S2
Molecular Weight316.32 g/mol
Exact Mass315.98
IUPAC Name5,6-diiminonaphthalene-1,3-disulfonic acid
SMILES[H]/N=C1C(=N\[H])\C=Cc2c\1cc(S(=O)(=O)O)cc2S(=O)(=O)O
InChIInChI=1S/C10H8N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/b11-8+,12-10-
InChIKeyXFUOBYFOVXNHNU-GWPDKMJPSA-N
XLogP0.59
TPSA156.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diiminonaphthalene-1,3-disulfonic acid?
The IUPAC name of 5,6-diiminonaphthalene-1,3-disulfonic acid (CID 20703048) is 5,6-diiminonaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 5,6-diiminonaphthalene-1,3-disulfonic acid?
The canonical SMILES for 5,6-diiminonaphthalene-1,3-disulfonic acid is [H]/N=C1C(=N\[H])\C=Cc2c\1cc(S(=O)(=O)O)cc2S(=O)(=O)O.
What is the InChIKey of 5,6-diiminonaphthalene-1,3-disulfonic acid?
The InChIKey is XFUOBYFOVXNHNU-GWPDKMJPSA-N. The full InChI is InChI=1S/C10H8N2O6S2/c11-8-2-1-6-7(10(8)12)3-5(19(13,14)15)4-9(6)20(16,17)18/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/b11-8+,12-10-.
What are the key properties of 5,6-diiminonaphthalene-1,3-disulfonic acid?
5,6-diiminonaphthalene-1,3-disulfonic acid has a molecular weight of 316.32 g/mol, XLogP of 0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiminonaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 20703048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).