3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid

C11H19NO3S — CID 131976737

IUPAC3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid
SMILESCC/C(C)=C/C=C\C=N\CCCS(=O)(=O)O
InChIInChI=1S/C11H19NO3S/c1-3-11(2)7-4-5-8-12-9-6-10-16(13,14)15/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,13,14,15)/b5-4-,11-7+,12-8+
InChIKeyWRSCCWGBTGAXNZ-INBWHNMNSA-N
MW245.34 g/mol
LogP2.25
Rot. Bonds7

About 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid

3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid (PubChem CID 131976737) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid
PubChem CID131976737
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid
SMILESCC/C(C)=C/C=C\C=N\CCCS(=O)(=O)O
InChIInChI=1S/C11H19NO3S/c1-3-11(2)7-4-5-8-12-9-6-10-16(13,14)15/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,13,14,15)/b5-4-,11-7+,12-8+
InChIKeyWRSCCWGBTGAXNZ-INBWHNMNSA-N
XLogP2.25
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid (CID 131976737) is 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid is CC/C(C)=C/C=C\C=N\CCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid?
The InChIKey is WRSCCWGBTGAXNZ-INBWHNMNSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-11(2)7-4-5-8-12-9-6-10-16(13,14)15/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,13,14,15)/b5-4-,11-7+,12-8+.
What are the key properties of 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid?
3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid has a molecular weight of 245.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z,4E)-5-methylhepta-2,4-dienylidene]amino]propane-1-sulfonic acid is sourced from PubChem (CID 131976737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).