3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine

C19H27NO2S — CID 118219094

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine
SMILESC=C/C(=C\C=C/C)C1(S(=O)(=O)/C(C=C)=C/C=C\C)CCCNC1
InChIInChI=1S/C19H27NO2S/c1-5-9-12-17(7-3)19(14-11-15-20-16-19)23(21,22)18(8-4)13-10-6-2/h5-10,12-13,20H,3-4,11,14-16H2,1-2H3/b9-5-,10-6-,17-12+,18-13+
InChIKeyRANZRZFPZVUPKQ-SFMNTGTRSA-N
MW333.50 g/mol
LogP3.86
Rot. Bonds7

About 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine

3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine (PubChem CID 118219094) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine
PubChem CID118219094
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine
SMILESC=C/C(=C\C=C/C)C1(S(=O)(=O)/C(C=C)=C/C=C\C)CCCNC1
InChIInChI=1S/C19H27NO2S/c1-5-9-12-17(7-3)19(14-11-15-20-16-19)23(21,22)18(8-4)13-10-6-2/h5-10,12-13,20H,3-4,11,14-16H2,1-2H3/b9-5-,10-6-,17-12+,18-13+
InChIKeyRANZRZFPZVUPKQ-SFMNTGTRSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine (CID 118219094) is 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine is C=C/C(=C\C=C/C)C1(S(=O)(=O)/C(C=C)=C/C=C\C)CCCNC1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine?
The InChIKey is RANZRZFPZVUPKQ-SFMNTGTRSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-5-9-12-17(7-3)19(14-11-15-20-16-19)23(21,22)18(8-4)13-10-6-2/h5-10,12-13,20H,3-4,11,14-16H2,1-2H3/b9-5-,10-6-,17-12+,18-13+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine?
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine has a molecular weight of 333.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylpiperidine is sourced from PubChem (CID 118219094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).