1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine

C19H32N2OS — CID 156877770

IUPAC1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine
SMILESC=C/C(=C\C=C(/C)C(C)C)S(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C19H32N2OS/c1-5-19(9-8-17(4)16(2)3)23(22)21-14-10-18(11-15-21)20-12-6-7-13-20/h5,8-9,16,18H,1,6-7,10-15H2,2-4H3/b17-8+,19-9+
InChIKeyJEVMEGOHQZHDBS-RRGFOBCVSA-N
MW336.55 g/mol
LogP3.88
Rot. Bonds6

About 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine

1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine (PubChem CID 156877770) has the molecular formula C19H32N2OS and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine
PubChem CID156877770
Molecular FormulaC19H32N2OS
Molecular Weight336.55 g/mol
Exact Mass336.22
IUPAC Name1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine
SMILESC=C/C(=C\C=C(/C)C(C)C)S(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C19H32N2OS/c1-5-19(9-8-17(4)16(2)3)23(22)21-14-10-18(11-15-21)20-12-6-7-13-20/h5,8-9,16,18H,1,6-7,10-15H2,2-4H3/b17-8+,19-9+
InChIKeyJEVMEGOHQZHDBS-RRGFOBCVSA-N
XLogP3.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine?
The IUPAC name of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine (CID 156877770) is 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine.
What is the SMILES notation for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine?
The canonical SMILES for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine is C=C/C(=C\C=C(/C)C(C)C)S(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine?
The InChIKey is JEVMEGOHQZHDBS-RRGFOBCVSA-N. The full InChI is InChI=1S/C19H32N2OS/c1-5-19(9-8-17(4)16(2)3)23(22)21-14-10-18(11-15-21)20-12-6-7-13-20/h5,8-9,16,18H,1,6-7,10-15H2,2-4H3/b17-8+,19-9+.
What are the key properties of 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine?
1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine has a molecular weight of 336.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinyl-4-pyrrolidin-1-ylpiperidine is sourced from PubChem (CID 156877770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).