3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate

C11H16NO3S- — CID 163680306

IUPAC3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate
SMILESC=C/C(C)=C/C=C\C=N\CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H17NO3S/c1-3-11(2)7-4-5-8-12-9-6-10-16(13,14)15/h3-5,7-8H,1,6,9-10H2,2H3,(H,13,14,15)/p-1/b5-4-,11-7+,12-8+
InChIKeyJKGSWRBBIRVWLY-INBWHNMNSA-M
MW242.32 g/mol
LogP1.68
Rot. Bonds7

About 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate

3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate (PubChem CID 163680306) has the molecular formula C11H16NO3S- and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate
PubChem CID163680306
Molecular FormulaC11H16NO3S-
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate
SMILESC=C/C(C)=C/C=C\C=N\CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H17NO3S/c1-3-11(2)7-4-5-8-12-9-6-10-16(13,14)15/h3-5,7-8H,1,6,9-10H2,2H3,(H,13,14,15)/p-1/b5-4-,11-7+,12-8+
InChIKeyJKGSWRBBIRVWLY-INBWHNMNSA-M
XLogP1.68
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate?
The IUPAC name of 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate (CID 163680306) is 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate.
What is the SMILES notation for 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate?
The canonical SMILES for 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate is C=C/C(C)=C/C=C\C=N\CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate?
The InChIKey is JKGSWRBBIRVWLY-INBWHNMNSA-M. The full InChI is InChI=1S/C11H17NO3S/c1-3-11(2)7-4-5-8-12-9-6-10-16(13,14)15/h3-5,7-8H,1,6,9-10H2,2H3,(H,13,14,15)/p-1/b5-4-,11-7+,12-8+.
What are the key properties of 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate?
3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate has a molecular weight of 242.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z,4E)-5-methylhepta-2,4,6-trienylidene]amino]propane-1-sulfonate is sourced from PubChem (CID 163680306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).