3-[5-[(E,3Z)-3-(1-ethylpyrrolidin-2-ylidene)prop-1-enyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]propane-1-sulfonate
Basic information
- CAS
70942-38-0- Standard SMILES
CCN1CCC/C1=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])CCC1- InChIKey
QHINHTDKDVCVOO-UHFFFAOYSA-N- Molecular formula
- C16H26N2O3S
- Average molar mass
- 326.5 g/mol
- Monoisotopic mass
- 326.16641387
Overview
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Names & identifiers
- Preferred name
- 3-[5-[(E,3Z)-3-(1-ethylpyrrolidin-2-ylidene)prop-1-enyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]propane-1-sulfonate
- IUPAC
- 3-[5-[(E,3Z)-3-(1-ethylpyrrolidin-2-ylidene)prop-1-enyl]-3,4-dihydro-2H-pyrrol-1-ium-1-yl]propane-1-sulfonate
Names & synonyms
70942-38-0
Database identifiers
- CAS
70942-38-0- PubChem CID
- 6437993
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 557
Related reactions
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Compound notes
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