6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid

C9H13N3O3S — CID 11586791

IUPAC6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cnc1/N=C/N(C)C
InChIInChI=1S/C9H13N3O3S/c1-7-4-8(16(13,14)15)5-10-9(7)11-6-12(2)3/h4-6H,1-3H3,(H,13,14,15)/b11-6+
InChIKeyFJMWRQWEGIMMQW-IZZDOVSWSA-N
MW243.29 g/mol
LogP0.86
Rot. Bonds3

About 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid

6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid (PubChem CID 11586791) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid
PubChem CID11586791
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)cnc1/N=C/N(C)C
InChIInChI=1S/C9H13N3O3S/c1-7-4-8(16(13,14)15)5-10-9(7)11-6-12(2)3/h4-6H,1-3H3,(H,13,14,15)/b11-6+
InChIKeyFJMWRQWEGIMMQW-IZZDOVSWSA-N
XLogP0.86
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid?
The IUPAC name of 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid (CID 11586791) is 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid.
What is the SMILES notation for 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid?
The canonical SMILES for 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid is Cc1cc(S(=O)(=O)O)cnc1/N=C/N(C)C.
What is the InChIKey of 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid?
The InChIKey is FJMWRQWEGIMMQW-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-7-4-8(16(13,14)15)5-10-9(7)11-6-12(2)3/h4-6H,1-3H3,(H,13,14,15)/b11-6+.
What are the key properties of 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid?
6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid has a molecular weight of 243.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylaminomethylideneamino)-5-methylpyridine-3-sulfonic acid is sourced from PubChem (CID 11586791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).