[(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione

C20H30N2O6S — CID 142806171

IUPAC[(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione
SMILESC=C/C=C(\C=C/CC)OS(=O)(=O)O/C=C/C#N.CC.CC.CN1C(=O)C=CC1=O
InChIInChI=1S/C11H13NO4S.C5H5NO2.2C2H6/c1-3-5-8-11(7-4-2)16-17(13,14)15-10-6-9-12;1-6-4(7)2-3-5(6)8;2*1-2/h4-8,10H,2-3H2,1H3;2-3H,1H3;2*1-2H3/b8-5-,10-6+,11-7+;;;
InChIKeyZZQWRKYRWYWTBR-UOGZYNQFSA-N
MW426.54 g/mol
LogP3.93
Rot. Bonds7

About [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione

[(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione (PubChem CID 142806171) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name[(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione
PubChem CID142806171
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name[(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione
SMILESC=C/C=C(\C=C/CC)OS(=O)(=O)O/C=C/C#N.CC.CC.CN1C(=O)C=CC1=O
InChIInChI=1S/C11H13NO4S.C5H5NO2.2C2H6/c1-3-5-8-11(7-4-2)16-17(13,14)15-10-6-9-12;1-6-4(7)2-3-5(6)8;2*1-2/h4-8,10H,2-3H2,1H3;2-3H,1H3;2*1-2H3/b8-5-,10-6+,11-7+;;;
InChIKeyZZQWRKYRWYWTBR-UOGZYNQFSA-N
XLogP3.93
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione?
The IUPAC name of [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione (CID 142806171) is [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione.
What is the SMILES notation for [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione?
The canonical SMILES for [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione is C=C/C=C(\C=C/CC)OS(=O)(=O)O/C=C/C#N.CC.CC.CN1C(=O)C=CC1=O.
What is the InChIKey of [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione?
The InChIKey is ZZQWRKYRWYWTBR-UOGZYNQFSA-N. The full InChI is InChI=1S/C11H13NO4S.C5H5NO2.2C2H6/c1-3-5-8-11(7-4-2)16-17(13,14)15-10-6-9-12;1-6-4(7)2-3-5(6)8;2*1-2/h4-8,10H,2-3H2,1H3;2-3H,1H3;2*1-2H3/b8-5-,10-6+,11-7+;;;.
What are the key properties of [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione?
[(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione has a molecular weight of 426.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyanoethenyl] [(3E,5Z)-octa-1,3,5-trien-4-yl] sulfate;ethane;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 142806171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).