4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid

C7H13NO3S — CID 174063204

IUPAC4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid
SMILESC=C(C)C(NC)=C(C)S(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c1-5(2)7(8-4)6(3)12(9,10)11/h8H,1H2,2-4H3,(H,9,10,11)
InChIKeyBZZRRPVSBFMLIN-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.90
Rot. Bonds3

About 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid

4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid (PubChem CID 174063204) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid.

Molecular Properties

Compound Name4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid
PubChem CID174063204
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid
SMILESC=C(C)C(NC)=C(C)S(=O)(=O)O
InChIInChI=1S/C7H13NO3S/c1-5(2)7(8-4)6(3)12(9,10)11/h8H,1H2,2-4H3,(H,9,10,11)
InChIKeyBZZRRPVSBFMLIN-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid?
The IUPAC name of 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid (CID 174063204) is 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid.
What is the SMILES notation for 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid?
The canonical SMILES for 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid is C=C(C)C(NC)=C(C)S(=O)(=O)O.
What is the InChIKey of 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid?
The InChIKey is BZZRRPVSBFMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-5(2)7(8-4)6(3)12(9,10)11/h8H,1H2,2-4H3,(H,9,10,11).
What are the key properties of 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid?
4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid has a molecular weight of 191.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylamino)penta-2,4-diene-2-sulfonic acid is sourced from PubChem (CID 174063204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).